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

C216H264Cl3N7O7 — CID 157120843

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;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
SMILESCC(=O)NCc1cc(C(C)(C)C)cc2ccccc12.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)c1cc(CO)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.Cc1cccc2ccc(C(C)(C)C)cc12
InChIInChI=1S/2C17H21NO.C17H20.C16H19NO.2C16H20O.C15H17NO.C15H17N.C15H15N.C15H18O.C15H18.C12H19N.3C10H13Cl/c2*1-12(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;2*1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-11-6-5-7-12-8-9-13(10-14(11)12)15(2,3)4;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/h2*5-10H,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;4-9,16H,10H2,1-3H3;5-10H,1-4H3;6-9H,1-5H3;3*4-7H,1-3H3
InChIKeyAHYKGUVKDVHCQA-UHFFFAOYSA-N
MW3176.89 g/mol
LogP57.98
Rot. Bonds12

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;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

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 (PubChem CID 157120843) has the molecular formula C216H264Cl3N7O7 and a molecular weight of 3176.89 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;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.

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;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
PubChem CID157120843
Molecular FormulaC216H264Cl3N7O7
Molecular Weight3176.89 g/mol
Exact Mass3172.96
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;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
SMILESCC(=O)NCc1cc(C(C)(C)C)cc2ccccc12.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)c1cc(CO)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.Cc1cccc2ccc(C(C)(C)C)cc12
InChIInChI=1S/2C17H21NO.C17H20.C16H19NO.2C16H20O.C15H17NO.C15H17N.C15H15N.C15H18O.C15H18.C12H19N.3C10H13Cl/c2*1-12(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;2*1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-11-6-5-7-12-8-9-13(10-14(11)12)15(2,3)4;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/h2*5-10H,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;4-9,16H,10H2,1-3H3;5-10H,1-4H3;6-9H,1-5H3;3*4-7H,1-3H3
InChIKeyAHYKGUVKDVHCQA-UHFFFAOYSA-N
XLogP57.98
TPSA220.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms233
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003176.89
LogP ≤ 557.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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;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 with MolForge

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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;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?
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;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) 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;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.
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;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?
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;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 is CC(=O)NCc1cc(C(C)(C)C)cc2ccccc12.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)c1cc(CO)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.Cc1cccc2ccc(C(C)(C)C)cc12.
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;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?
The InChIKey is AHYKGUVKDVHCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21NO.C17H20.C16H19NO.2C16H20O.C15H17NO.C15H17N.C15H15N.C15H18O.C15H18.C12H19N.3C10H13Cl/c2*1-12(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;2*1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-11-6-5-7-12-8-9-13(10-14(11)12)15(2,3)4;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/h2*5-10H,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;4-9,16H,10H2,1-3H3;5-10H,1-4H3;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;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?
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 has a molecular weight of 3176.89 g/mol, XLogP of 57.98, 12 rotatable bonds, 6 hydrogen bond donors, and 10 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;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 is sourced from PubChem (CID 157120843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).