5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid

C14H19NO3 — CID 62314996

IUPAC5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
SMILESCc1cccc(CCNC(=O)CCCC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-11-4-2-5-12(10-11)8-9-15-13(16)6-3-7-14(17)18/h2,4-5,10H,3,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyXDAIAUWEGVSBSY-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.91
Rot. Bonds7

About 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid

5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid (PubChem CID 62314996) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
PubChem CID62314996
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
SMILESCc1cccc(CCNC(=O)CCCC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-11-4-2-5-12(10-11)8-9-15-13(16)6-3-7-14(17)18/h2,4-5,10H,3,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyXDAIAUWEGVSBSY-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 62315187
5-hydroxy-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 79199375
4-(methylamino)-N-[2-(3-methylphenyl)ethyl]butanamide;hydrochloride
CID 119745493
N-[2-(3-methylphenyl)ethyl]-4-phenoxybutanamide
CID 110288608
3-acetamido-N-[2-(3-methylphenyl)ethyl]propanamide
CID 110354308
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
N-(3-aminopropyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119404890
5-[2-(4-ethylphenyl)ethylamino]-5-oxopentanoic acid
CID 94693925
3-(furan-2-yl)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 110307624
3-(2-aminophenyl)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314321

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid (CID 62314996) is 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid is Cc1cccc(CCNC(=O)CCCC(=O)O)c1.
What is the InChIKey of 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is XDAIAUWEGVSBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-4-2-5-12(10-11)8-9-15-13(16)6-3-7-14(17)18/h2,4-5,10H,3,6-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid?
5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 62314996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).