5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid

C16H23NO2 — CID 55225101

IUPAC5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid
SMILESCc1ccc(NCC2CCC(C)CC2)c(C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-11-3-6-13(7-4-11)10-17-15-8-5-12(2)9-14(15)16(18)19/h5,8-9,11,13,17H,3-4,6-7,10H2,1-2H3,(H,18,19)
InChIKeyOXCFZYPMVJQNQF-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.93
Rot. Bonds4

About 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid

5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid (PubChem CID 55225101) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid
PubChem CID55225101
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid
SMILESCc1ccc(NCC2CCC(C)CC2)c(C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-11-3-6-13(7-4-11)10-17-15-8-5-12(2)9-14(15)16(18)19/h5,8-9,11,13,17H,3-4,6-7,10H2,1-2H3,(H,18,19)
InChIKeyOXCFZYPMVJQNQF-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclobutylmethylamino)-5-methylbenzoic acid
CID 62514472
[2-(cyclopropylmethylamino)-5-methylphenyl]-phenylmethanone
CID 163846803
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
5-amino-2-(cyclobutylmethylamino)benzoic acid
CID 60989727
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
CID 63681993
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
N-(cyclopropylmethyl)-2-[1-(dipropylamino)ethenyl]-4-methylaniline
CID 143013293
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838
4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 62710632
5-methyl-N-(4-methylcyclohexyl)-2-(propylamino)benzamide
CID 63500938
2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid?
The IUPAC name of 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid (CID 55225101) is 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid?
The canonical SMILES for 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid is Cc1ccc(NCC2CCC(C)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid?
The InChIKey is OXCFZYPMVJQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-3-6-13(7-4-11)10-17-15-8-5-12(2)9-14(15)16(18)19/h5,8-9,11,13,17H,3-4,6-7,10H2,1-2H3,(H,18,19).
What are the key properties of 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid?
5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid is sourced from PubChem (CID 55225101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).