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

C13H17ClN2O3 — CID 63724633

IUPAC2-(6-aminohexanoylamino)-6-chlorobenzoic acid
SMILESNCCCCCC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c14-9-5-4-6-10(12(9)13(18)19)16-11(17)7-2-1-3-8-15/h4-6H,1-3,7-8,15H2,(H,16,17)(H,18,19)
InChIKeyBRHHDNVYDVRXRG-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.50
Rot. Bonds7

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

2-(6-aminohexanoylamino)-6-chlorobenzoic acid (PubChem CID 63724633) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-(6-aminohexanoylamino)-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-(6-aminohexanoylamino)-6-chlorobenzoic acid
PubChem CID63724633
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-(6-aminohexanoylamino)-6-chlorobenzoic acid
SMILESNCCCCCC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c14-9-5-4-6-10(12(9)13(18)19)16-11(17)7-2-1-3-8-15/h4-6H,1-3,7-8,15H2,(H,16,17)(H,18,19)
InChIKeyBRHHDNVYDVRXRG-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'}

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Related Compounds

2-(4-aminobutanoylamino)-6-chlorobenzoic acid
CID 63722595
2-chloro-6-(pentanoylamino)benzoic acid
CID 55231346
6-amino-N-(3-chloro-2-methylphenyl)hexanamide
CID 24711595
5-amino-N-(2-bromo-3-chlorophenyl)pentanamide
CID 103479361
2-chloro-6-(3-phenylpropanoylamino)benzoic acid
CID 63723256
N,N'-bis(2,3-dichlorophenyl)dodecanediamide
CID 3641487
2-chloro-6-[[2-(4-chlorophenyl)acetyl]amino]benzoic acid
CID 63724266
7-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]heptanamide
CID 119762063
7-amino-N-(3-chloro-2-morpholin-4-ylphenyl)heptanamide;dihydrochloride
CID 119840505
2-chloro-6-(3-ethoxypropanoylamino)benzoic acid
CID 63724109
6-amino-N-(2,5-dichlorophenyl)hexanamide
CID 24694210
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexanoylamino)-6-chlorobenzoic acid?
The IUPAC name of 2-(6-aminohexanoylamino)-6-chlorobenzoic acid (CID 63724633) is 2-(6-aminohexanoylamino)-6-chlorobenzoic acid.
What is the SMILES notation for 2-(6-aminohexanoylamino)-6-chlorobenzoic acid?
The canonical SMILES for 2-(6-aminohexanoylamino)-6-chlorobenzoic acid is NCCCCCC(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-(6-aminohexanoylamino)-6-chlorobenzoic acid?
The InChIKey is BRHHDNVYDVRXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-9-5-4-6-10(12(9)13(18)19)16-11(17)7-2-1-3-8-15/h4-6H,1-3,7-8,15H2,(H,16,17)(H,18,19).
What are the key properties of 2-(6-aminohexanoylamino)-6-chlorobenzoic acid?
2-(6-aminohexanoylamino)-6-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 2-(6-aminohexanoylamino)-6-chlorobenzoic acid is sourced from PubChem (CID 63724633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).