3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine

C90H131F2N7O4S — CID 167688748

IUPAC3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine
SMILESCC(C)(C)c1cc(F)ccc1CN.CC(C)(C)c1ccc(CN)cc1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1CN.CCN(CC)c1ccnc(C(C)(C)C)c1.COc1cc(F)cc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H22N2.C11H16FN.C11H15FO.C11H14N2S.2C11H17N.C11H14O2.C11H16O/c1-6-15(7-2)11-8-9-14-12(10-11)13(3,4)5;1-11(2,3)10-6-9(12)5-4-8(10)7-13;1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)12-4/h8-10H,6-7H2,1-5H3;4-6H,7,13H2,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);2*4-7H,8,12H2,1-3H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3
InChIKeyWPKIJGYPIIFYPB-UHFFFAOYSA-N
MW1445.15 g/mol
LogP22.68
Rot. Bonds9

About 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine

3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine (PubChem CID 167688748) has the molecular formula C90H131F2N7O4S and a molecular weight of 1445.15 g/mol. Its IUPAC name is 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine.

Molecular Properties

Compound Name3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine
PubChem CID167688748
Molecular FormulaC90H131F2N7O4S
Molecular Weight1445.15 g/mol
Exact Mass1444.00
IUPAC Name3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine
SMILESCC(C)(C)c1cc(F)ccc1CN.CC(C)(C)c1ccc(CN)cc1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1CN.CCN(CC)c1ccnc(C(C)(C)C)c1.COc1cc(F)cc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H22N2.C11H16FN.C11H15FO.C11H14N2S.2C11H17N.C11H14O2.C11H16O/c1-6-15(7-2)11-8-9-14-12(10-11)13(3,4)5;1-11(2,3)10-6-9(12)5-4-8(10)7-13;1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)12-4/h8-10H,6-7H2,1-5H3;4-6H,7,13H2,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);2*4-7H,8,12H2,1-3H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3
InChIKeyWPKIJGYPIIFYPB-UHFFFAOYSA-N
XLogP22.68
TPSA188.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.15
LogP ≤ 522.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine with MolForge

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Related Compounds

3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-methylurea;1-tert-butyl-3-chlorobenzene;2-tert-butyl-N,N-diethylpyridin-4-amine;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine
CID 161497079
3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
CID 20992972
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine
CID 155529400
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene
CID 129081798
[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]methanamine
CID 170352699
methyl 2-(2-amino-1,3-benzothiazol-5-yl)acetate
CID 59519154
1-(3-methoxyphenyl)-1-(2-propoxyphenyl)ethanol
CID 104658498
(3-methoxyphenyl)-dipyridin-2-ylmethanol;dihydrochloride
CID 90485685
[2-[2-(3-fluorophenyl)propan-2-yl]phenyl]methanamine
CID 151790287
3-methoxybenzoic acid;quinoline
CID 67785482
3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 143975868

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine?
The IUPAC name of 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine (CID 167688748) is 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine.
What is the SMILES notation for 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine?
The canonical SMILES for 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine is CC(C)(C)c1cc(F)ccc1CN.CC(C)(C)c1ccc(CN)cc1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1CN.CCN(CC)c1ccnc(C(C)(C)C)c1.COc1cc(F)cc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine?
The InChIKey is WPKIJGYPIIFYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2.C11H16FN.C11H15FO.C11H14N2S.2C11H17N.C11H14O2.C11H16O/c1-6-15(7-2)11-8-9-14-12(10-11)13(3,4)5;1-11(2,3)10-6-9(12)5-4-8(10)7-13;1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)12-4/h8-10H,6-7H2,1-5H3;4-6H,7,13H2,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);2*4-7H,8,12H2,1-3H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3.
What are the key properties of 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine?
3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine has a molecular weight of 1445.15 g/mol, XLogP of 22.68, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzoic acid;5-tert-butyl-1,3-benzothiazol-2-amine;2-tert-butyl-N,N-diethylpyridin-4-amine;1-tert-butyl-3-fluoro-5-methoxybenzene;(2-tert-butyl-4-fluorophenyl)methanamine;1-tert-butyl-3-methoxybenzene;(2-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine is sourced from PubChem (CID 167688748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).