6-[3-(3-aminophenyl)propanoylamino]hexanoic acid

C15H22N2O3 — CID 115341245

IUPAC6-[3-(3-aminophenyl)propanoylamino]hexanoic acid
SMILESNc1cccc(CCC(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C15H22N2O3/c16-13-6-4-5-12(11-13)8-9-14(18)17-10-3-1-2-7-15(19)20/h4-6,11H,1-3,7-10,16H2,(H,17,18)(H,19,20)
InChIKeyBCSRWUIRHNNHLG-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.96
Rot. Bonds9

About 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid

6-[3-(3-aminophenyl)propanoylamino]hexanoic acid (PubChem CID 115341245) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(3-aminophenyl)propanoylamino]hexanoic acid
PubChem CID115341245
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name6-[3-(3-aminophenyl)propanoylamino]hexanoic acid
SMILESNc1cccc(CCC(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C15H22N2O3/c16-13-6-4-5-12(11-13)8-9-14(18)17-10-3-1-2-7-15(19)20/h4-6,11H,1-3,7-10,16H2,(H,17,18)(H,19,20)
InChIKeyBCSRWUIRHNNHLG-UHFFFAOYSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-N-(3-phenylpropyl)propanamide
CID 28713423
3-(3-aminophenyl)-N-propylpropanamide
CID 28713263
3-(3-aminophenyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 28713453
3-(3-aminophenyl)-N-(4-propan-2-yloxybutyl)propanamide
CID 106006137
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
CID 120522582
3-(3-aminophenyl)-N-(3-propoxypropyl)propanamide
CID 82950103
3-(3-aminophenyl)-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 115341362
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid
CID 115341605
3-(3-aminophenyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 28713362
3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide
CID 113479619

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid?
The IUPAC name of 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid (CID 115341245) is 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid is Nc1cccc(CCC(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid?
The InChIKey is BCSRWUIRHNNHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c16-13-6-4-5-12(11-13)8-9-14(18)17-10-3-1-2-7-15(19)20/h4-6,11H,1-3,7-10,16H2,(H,17,18)(H,19,20).
What are the key properties of 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid?
6-[3-(3-aminophenyl)propanoylamino]hexanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-aminophenyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 115341245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).