2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid

C18H27NO2 — CID 107112300

IUPAC2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(CCC(C)C)C1CCCC1
InChIInChI=1S/C18H27NO2/c1-13(2)11-12-19(15-8-4-5-9-15)17-14(3)7-6-10-16(17)18(20)21/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,20,21)
InChIKeyIFMOCASOOHRAMW-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.49
Rot. Bonds6

About 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid

2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid (PubChem CID 107112300) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid
PubChem CID107112300
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(CCC(C)C)C1CCCC1
InChIInChI=1S/C18H27NO2/c1-13(2)11-12-19(15-8-4-5-9-15)17-14(3)7-6-10-16(17)18(20)21/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,20,21)
InChIKeyIFMOCASOOHRAMW-UHFFFAOYSA-N
XLogP4.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid
CID 107112344
2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid
CID 104500779
2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzamide
CID 115546593
2-N-cyclopentyl-3-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 113333796
2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid
CID 107402214
5-chloro-2-[cyclopentyl(3-methylbutyl)amino]pyridine-4-carboxylic acid
CID 114919807
4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid
CID 78944310
3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
CID 112578032
2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid
CID 107112105
2-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbenzenecarboximidamide
CID 107110139
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
3-bromo-N-cyclopentyl-2-fluoro-N-(3-methylbutyl)benzamide
CID 107952814

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid (CID 107112300) is 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1N(CCC(C)C)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid?
The InChIKey is IFMOCASOOHRAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)11-12-19(15-8-4-5-9-15)17-14(3)7-6-10-16(17)18(20)21/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid?
2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 107112300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).