6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid

C15H21NO3 — CID 62315187

IUPAC6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
SMILESCc1cccc(CCNC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-12-5-4-6-13(11-12)9-10-16-14(17)7-2-3-8-15(18)19/h4-6,11H,2-3,7-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyGVCPQNKYUQQUOX-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.30
Rot. Bonds8

About 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid

6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid (PubChem CID 62315187) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
PubChem CID62315187
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
SMILESCc1cccc(CCNC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-12-5-4-6-13(11-12)9-10-16-14(17)7-2-3-8-15(18)19/h4-6,11H,2-3,7-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyGVCPQNKYUQQUOX-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 62314996
5-hydroxy-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 79199375
4-(methylamino)-N-[2-(3-methylphenyl)ethyl]butanamide;hydrochloride
CID 119745493
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976
N-[2-(3-methylphenyl)ethyl]-4-phenoxybutanamide
CID 110288608
3-acetamido-N-[2-(3-methylphenyl)ethyl]propanamide
CID 110354308
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(3-aminopropyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119404890
3-(2-aminophenyl)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314321
3-(furan-2-yl)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 110307624
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid (CID 62315187) is 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid is Cc1cccc(CCNC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid?
The InChIKey is GVCPQNKYUQQUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-5-4-6-13(11-12)9-10-16-14(17)7-2-3-8-15(18)19/h4-6,11H,2-3,7-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid?
6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 62315187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).