2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid

C18H27NO2 — CID 65086676

IUPAC2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid
SMILESCCCC1CCCC(Nc2cccc(C(=O)O)c2C)CC1
InChIInChI=1S/C18H27NO2/c1-3-6-14-7-4-8-15(12-11-14)19-17-10-5-9-16(13(17)2)18(20)21/h5,9-10,14-15,19H,3-4,6-8,11-12H2,1-2H3,(H,20,21)
InChIKeyNVAPSEAYTJKWHT-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.85
Rot. Bonds5

About 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid

2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid (PubChem CID 65086676) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid
PubChem CID65086676
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid
SMILESCCCC1CCCC(Nc2cccc(C(=O)O)c2C)CC1
InChIInChI=1S/C18H27NO2/c1-3-6-14-7-4-8-15(12-11-14)19-17-10-5-9-16(13(17)2)18(20)21/h5,9-10,14-15,19H,3-4,6-8,11-12H2,1-2H3,(H,20,21)
InChIKeyNVAPSEAYTJKWHT-UHFFFAOYSA-N
XLogP4.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 43737246
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
N-(3-chloro-2-methylphenyl)-4-propylcycloheptan-1-amine
CID 65087052
N-(3-fluoro-2-methylphenyl)-4-propylcycloheptan-1-amine
CID 65091174
N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086869
2-amino-3-[(4-propylcyclohexyl)amino]benzamide
CID 115545356
3-fluoro-2-methyl-N-(4-propylcyclohexyl)aniline
CID 63455039
N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine
CID 65086579
4-[(4-propylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 81244619
2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid
CID 43737247
3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine
CID 65086873
2-methyl-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043898

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid?
The IUPAC name of 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid (CID 65086676) is 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid is CCCC1CCCC(Nc2cccc(C(=O)O)c2C)CC1.
What is the InChIKey of 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid?
The InChIKey is NVAPSEAYTJKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-6-14-7-4-8-15(12-11-14)19-17-10-5-9-16(13(17)2)18(20)21/h5,9-10,14-15,19H,3-4,6-8,11-12H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid?
2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid is sourced from PubChem (CID 65086676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).