5-(6-aminohexanoylamino)-2-chlorobenzoic acid

C13H17ClN2O3 — CID 43714090

IUPAC5-(6-aminohexanoylamino)-2-chlorobenzoic acid
SMILESNCCCCCC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O3/c14-11-6-5-9(8-10(11)13(18)19)16-12(17)4-2-1-3-7-15/h5-6,8H,1-4,7,15H2,(H,16,17)(H,18,19)
InChIKeyYPZQHPSSKMNCJB-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.50
Rot. Bonds7

About 5-(6-aminohexanoylamino)-2-chlorobenzoic acid

5-(6-aminohexanoylamino)-2-chlorobenzoic acid (PubChem CID 43714090) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-(6-aminohexanoylamino)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(6-aminohexanoylamino)-2-chlorobenzoic acid
PubChem CID43714090
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name5-(6-aminohexanoylamino)-2-chlorobenzoic acid
SMILESNCCCCCC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O3/c14-11-6-5-9(8-10(11)13(18)19)16-12(17)4-2-1-3-7-15/h5-6,8H,1-4,7,15H2,(H,16,17)(H,18,19)
InChIKeyYPZQHPSSKMNCJB-UHFFFAOYSA-N
XLogP2.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(6-aminohexanoylamino)-2-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(6-aminohexanoylamino)-2-chlorobenzamide
CID 43707251
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid
CID 19996441
5-(4-aminobutanoylamino)-2-chlorobenzamide
CID 43707268
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853
5-[(6-amino-4,4-dimethylhexanoyl)amino]-2-chlorobenzoic acid
CID 65290954
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
4-amino-N-(3,4-dichlorophenyl)butanamide;hydrochloride
CID 119262031
5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
N-(5-acetamido-2-chlorophenyl)-7-aminoheptanamide;hydrochloride
CID 119707605
7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide
CID 119790101

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminohexanoylamino)-2-chlorobenzoic acid?
The IUPAC name of 5-(6-aminohexanoylamino)-2-chlorobenzoic acid (CID 43714090) is 5-(6-aminohexanoylamino)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(6-aminohexanoylamino)-2-chlorobenzoic acid?
The canonical SMILES for 5-(6-aminohexanoylamino)-2-chlorobenzoic acid is NCCCCCC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(6-aminohexanoylamino)-2-chlorobenzoic acid?
The InChIKey is YPZQHPSSKMNCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-11-6-5-9(8-10(11)13(18)19)16-12(17)4-2-1-3-7-15/h5-6,8H,1-4,7,15H2,(H,16,17)(H,18,19).
What are the key properties of 5-(6-aminohexanoylamino)-2-chlorobenzoic acid?
5-(6-aminohexanoylamino)-2-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminohexanoylamino)-2-chlorobenzoic acid is sourced from PubChem (CID 43714090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).