2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid

C17H26N2O2 — CID 104500779

IUPAC2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid
SMILESCC(C)CCN(c1ccc(C(=O)O)c(N)c1)C1CCCC1
InChIInChI=1S/C17H26N2O2/c1-12(2)9-10-19(13-5-3-4-6-13)14-7-8-15(17(20)21)16(18)11-14/h7-8,11-13H,3-6,9-10,18H2,1-2H3,(H,20,21)
InChIKeyOXMIFNZUDDXJJI-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.76
Rot. Bonds6

About 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid

2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid (PubChem CID 104500779) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid
PubChem CID104500779
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid
SMILESCC(C)CCN(c1ccc(C(=O)O)c(N)c1)C1CCCC1
InChIInChI=1S/C17H26N2O2/c1-12(2)9-10-19(13-5-3-4-6-13)14-7-8-15(17(20)21)16(18)11-14/h7-8,11-13H,3-6,9-10,18H2,1-2H3,(H,20,21)
InChIKeyOXMIFNZUDDXJJI-UHFFFAOYSA-N
XLogP3.76
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[cyclopentyl(ethyl)amino]benzoic acid
CID 113419729
2-amino-4-[cyclopropyl(propyl)amino]benzoic acid
CID 104500233
2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
CID 104500447
2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225
2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid
CID 107112300
[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 89265607
2-amino-4-[cyclopropyl(3-methylbutyl)amino]-N-methylbenzenesulfonamide
CID 80640860
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid
CID 104500469
2-amino-5-[butyl(cyclopropyl)amino]benzoic acid
CID 61443820
2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 113419748
2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
CID 104500356
5-chloro-2-[cyclopentyl(3-methylbutyl)amino]pyridine-4-carboxylic acid
CID 114919807

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid (CID 104500779) is 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid is CC(C)CCN(c1ccc(C(=O)O)c(N)c1)C1CCCC1.
What is the InChIKey of 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid?
The InChIKey is OXMIFNZUDDXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)9-10-19(13-5-3-4-6-13)14-7-8-15(17(20)21)16(18)11-14/h7-8,11-13H,3-6,9-10,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid?
2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid has a molecular weight of 290.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid is sourced from PubChem (CID 104500779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).