1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine

C169H207Cl3N6O5 — CID 158721994

IUPAC1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine
SMILESCC(=O)NCc1cc(C(C)(C)C)cc2ccccc12.CC(C)(C)c1cc(C#N)c2ccccc2c1.CC(C)(C)c1cc(C(N)=O)c2ccccc2c1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1Cl.CC(O)c1cc(C(C)(C)C)cc2ccccc12.CN(C)c1cccc(C(C)(C)C)c1.CNC(=O)c1cc(C(C)(C)C)cc2ccccc12.COc1ccc2cc(C(C)(C)C)ccc2c1C.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C17H21NO.C17H20.C16H19NO.2C16H20O.C15H17NO.C15H17N.C15H15N.C12H19N.3C10H13Cl/c1-12(19)18-11-14-10-15(17(2,3)4)9-13-7-5-6-8-16(13)14;1-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,3)4;1-16(2,3)12-9-11-7-5-6-8-13(11)14(10-12)15(18)17-4;1-11-14-8-7-13(16(2,3)4)10-12(14)6-9-15(11)17-5;1-11(17)15-10-13(16(2,3)4)9-12-7-5-6-8-14(12)15;1-15(2,3)11-8-10-6-4-5-7-12(10)13(9-11)14(16)17;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h5-10H,11H2,1-4H3,(H,18,19);5-12H,1-4H3;5-10H,1-4H3,(H,17,18);6-10H,1-5H3;5-11,17H,1-4H3;4-9H,1-3H3,(H2,16,17);4-11H,1-3H3;4-9H,1-3H3;6-9H,1-5H3;3*4-7H,1-3H3
InChIKeyIKAKWAZTFSGBFD-UHFFFAOYSA-N
MW2508.91 g/mol
LogP46.13
Rot. Bonds9

About 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine

1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine (PubChem CID 158721994) has the molecular formula C169H207Cl3N6O5 and a molecular weight of 2508.91 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine.

Molecular Properties

Compound Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine
PubChem CID158721994
Molecular FormulaC169H207Cl3N6O5
Molecular Weight2508.91 g/mol
Exact Mass2505.52
IUPAC Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine
SMILESCC(=O)NCc1cc(C(C)(C)C)cc2ccccc12.CC(C)(C)c1cc(C#N)c2ccccc2c1.CC(C)(C)c1cc(C(N)=O)c2ccccc2c1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1Cl.CC(O)c1cc(C(C)(C)C)cc2ccccc12.CN(C)c1cccc(C(C)(C)C)c1.CNC(=O)c1cc(C(C)(C)C)cc2ccccc12.COc1ccc2cc(C(C)(C)C)ccc2c1C.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C17H21NO.C17H20.C16H19NO.2C16H20O.C15H17NO.C15H17N.C15H15N.C12H19N.3C10H13Cl/c1-12(19)18-11-14-10-15(17(2,3)4)9-13-7-5-6-8-16(13)14;1-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,3)4;1-16(2,3)12-9-11-7-5-6-8-13(11)14(10-12)15(18)17-4;1-11-14-8-7-13(16(2,3)4)10-12(14)6-9-15(11)17-5;1-11(17)15-10-13(16(2,3)4)9-12-7-5-6-8-14(12)15;1-15(2,3)11-8-10-6-4-5-7-12(10)13(9-11)14(16)17;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h5-10H,11H2,1-4H3,(H,18,19);5-12H,1-4H3;5-10H,1-4H3,(H,17,18);6-10H,1-5H3;5-11,17H,1-4H3;4-9H,1-3H3,(H2,16,17);4-11H,1-3H3;4-9H,1-3H3;6-9H,1-5H3;3*4-7H,1-3H3
InChIKeyIKAKWAZTFSGBFD-UHFFFAOYSA-N
XLogP46.13
TPSA170.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms183
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002508.91
LogP ≤ 546.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine with MolForge

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Related Compounds

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CID 90690105
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CID 91407797
1-Chloro-2-propan-2-ylbenzene;1-(4-chloro-3-propan-2-ylphenyl)ethanone;cumene;2,4-difluoro-1-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;bis(1-methyl-2-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;3-propan-2-ylaniline;propan-2-ylcyclopentane;2-propan-2-ylphenol;3-propan-2-ylphenol;1-(3-propan-2-ylphenyl)ethanol;1-(4-propan-2-ylphenyl)ethanol;1-(3-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;2,2,3-trimethylbutane
CID 158017380
1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 158676765
1-Chloro-2-propan-2-ylbenzene;1-(4-chloro-3-propan-2-ylphenyl)ethanone;cumene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;methane;1-methoxy-4-propan-2-ylbenzene;bis(1-methyl-2-propan-2-ylbenzene);bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;3-propan-2-ylaniline;propan-2-ylcyclopentane;2-propan-2-ylphenol;3-propan-2-ylphenol;1-(3-propan-2-ylphenyl)ethanol;1-(4-propan-2-ylphenyl)ethanol;1-(3-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;2,2,3-trimethylbutane
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1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;(3-tert-butylnaphthalen-1-yl)methanol;bis(N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide);2-(4-tert-butylphenyl)pyridine
CID 157120843

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine?
The IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine (CID 158721994) is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine.
What is the SMILES notation for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine?
The canonical SMILES for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine is CC(=O)NCc1cc(C(C)(C)C)cc2ccccc12.CC(C)(C)c1cc(C#N)c2ccccc2c1.CC(C)(C)c1cc(C(N)=O)c2ccccc2c1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1Cl.CC(O)c1cc(C(C)(C)C)cc2ccccc12.CN(C)c1cccc(C(C)(C)C)c1.CNC(=O)c1cc(C(C)(C)C)cc2ccccc12.COc1ccc2cc(C(C)(C)C)ccc2c1C.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine?
The InChIKey is IKAKWAZTFSGBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C17H20.C16H19NO.2C16H20O.C15H17NO.C15H17N.C15H15N.C12H19N.3C10H13Cl/c1-12(19)18-11-14-10-15(17(2,3)4)9-13-7-5-6-8-16(13)14;1-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,3)4;1-16(2,3)12-9-11-7-5-6-8-13(11)14(10-12)15(18)17-4;1-11-14-8-7-13(16(2,3)4)10-12(14)6-9-15(11)17-5;1-11(17)15-10-13(16(2,3)4)9-12-7-5-6-8-14(12)15;1-15(2,3)11-8-10-6-4-5-7-12(10)13(9-11)14(16)17;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h5-10H,11H2,1-4H3,(H,18,19);5-12H,1-4H3;5-10H,1-4H3,(H,17,18);6-10H,1-5H3;5-11,17H,1-4H3;4-9H,1-3H3,(H2,16,17);4-11H,1-3H3;4-9H,1-3H3;6-9H,1-5H3;3*4-7H,1-3H3.
What are the key properties of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine?
1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine has a molecular weight of 2508.91 g/mol, XLogP of 46.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine is sourced from PubChem (CID 158721994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).