2-[N-(4-phenylbutyl)anilino]acetic acid

C18H21NO2 — CID 114334085

IUPAC2-[N-(4-phenylbutyl)anilino]acetic acid
SMILESO=C(O)CN(CCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c20-18(21)15-19(17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H,20,21)
InChIKeyDQDQJTMTWBBTJK-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.60
Rot. Bonds8

About 2-[N-(4-phenylbutyl)anilino]acetic acid

2-[N-(4-phenylbutyl)anilino]acetic acid (PubChem CID 114334085) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[N-(4-phenylbutyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(4-phenylbutyl)anilino]acetic acid
PubChem CID114334085
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[N-(4-phenylbutyl)anilino]acetic acid
SMILESO=C(O)CN(CCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c20-18(21)15-19(17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H,20,21)
InChIKeyDQDQJTMTWBBTJK-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(5-phenylpentyl)aniline
CID 173233703
2-[N-(4-cyanobutyl)anilino]acetic acid
CID 54925845
N-benzyl-N-(5-phenylpentyl)aniline
CID 18790289
N'-phenyl-N'-(4-phenylbutyl)propane-1,3-diamine
CID 114333029
N-ethyl-N-(5-phenylpentyl)aniline
CID 57010126
2-[N-(4-methylpentyl)anilino]acetic acid
CID 83158703
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
1-amino-1-(4-phenylbutyl)urea
CID 170908979
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566938
2-[N-(2-sulfamoylethyl)anilino]acetic acid
CID 114385326
2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid
CID 79354763

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-phenylbutyl)anilino]acetic acid?
The IUPAC name of 2-[N-(4-phenylbutyl)anilino]acetic acid (CID 114334085) is 2-[N-(4-phenylbutyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(4-phenylbutyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(4-phenylbutyl)anilino]acetic acid is O=C(O)CN(CCCCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-(4-phenylbutyl)anilino]acetic acid?
The InChIKey is DQDQJTMTWBBTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c20-18(21)15-19(17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H,20,21).
What are the key properties of 2-[N-(4-phenylbutyl)anilino]acetic acid?
2-[N-(4-phenylbutyl)anilino]acetic acid has a molecular weight of 283.37 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-phenylbutyl)anilino]acetic acid is sourced from PubChem (CID 114334085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).