6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid

C14H20N2O3 — CID 110483471

IUPAC6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid
SMILESNc1ccc(CCNC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c15-12-7-5-11(6-8-12)9-10-16-13(17)3-1-2-4-14(18)19/h5-8H,1-4,9-10,15H2,(H,16,17)(H,18,19)
InChIKeyGFLISWXWTFUPGG-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.57
Rot. Bonds8

About 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid

6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid (PubChem CID 110483471) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid
PubChem CID110483471
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid
SMILESNc1ccc(CCNC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c15-12-7-5-11(6-8-12)9-10-16-13(17)3-1-2-4-14(18)19/h5-8H,1-4,9-10,15H2,(H,16,17)(H,18,19)
InChIKeyGFLISWXWTFUPGG-UHFFFAOYSA-N
XLogP1.57
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]decanamide
CID 22980985
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CID 113290550
3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid
CID 110480212
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
5-[2-(4-ethylphenyl)ethylamino]-5-oxopentanoic acid
CID 94693925
N-[2-(4-aminophenyl)ethyl]-N'-propan-2-ylpentanediamide;hydrochloride
CID 119548257
4-(4-aminophenyl)-N-(5-oxohexyl)butanamide
CID 23579156
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
N-[2-(4-aminophenyl)ethyl]-5-(4-bromophenoxy)pentanamide;hydrochloride
CID 119547618
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide
CID 119549004
N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide
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CID 119549554

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid (CID 110483471) is 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid is Nc1ccc(CCNC(=O)CCCCC(=O)O)cc1.
What is the InChIKey of 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid?
The InChIKey is GFLISWXWTFUPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c15-12-7-5-11(6-8-12)9-10-16-13(17)3-1-2-4-14(18)19/h5-8H,1-4,9-10,15H2,(H,16,17)(H,18,19).
What are the key properties of 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid?
6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 110483471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).