3-[4-[benzyl(methyl)amino]phenyl]propanoic acid

C17H19NO2 — CID 82305598

IUPAC3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
SMILESCN(Cc1ccccc1)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-18(13-15-5-3-2-4-6-15)16-10-7-14(8-11-16)9-12-17(19)20/h2-8,10-11H,9,12-13H2,1H3,(H,19,20)
InChIKeyQWNZGGYCHKIELQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.34
Rot. Bonds6

About 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid

3-[4-[benzyl(methyl)amino]phenyl]propanoic acid (PubChem CID 82305598) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
PubChem CID82305598
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
SMILESCN(Cc1ccccc1)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-18(13-15-5-3-2-4-6-15)16-10-7-14(8-11-16)9-12-17(19)20/h2-8,10-11H,9,12-13H2,1H3,(H,19,20)
InChIKeyQWNZGGYCHKIELQ-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[benzyl(methyl)amino]phenyl]propan-1-ol
CID 95464250
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
lanthanum;3-phenylpropanoic acid
CID 174887955
N-benzyl-N-methyl-4-phenylaniline
CID 23459365
(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 11823586
N-benzyl-4-(ethylaminomethyl)-N-methylaniline
CID 43280663
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649
3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid
CID 28759950
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 16889411
methanol;3-phenylpropanoic acid;prop-1-yne
CID 167587134

Frequently Asked Questions

What is the IUPAC name of 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid (CID 82305598) is 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid is CN(Cc1ccccc1)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid?
The InChIKey is QWNZGGYCHKIELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-18(13-15-5-3-2-4-6-15)16-10-7-14(8-11-16)9-12-17(19)20/h2-8,10-11H,9,12-13H2,1H3,(H,19,20).
What are the key properties of 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid?
3-[4-[benzyl(methyl)amino]phenyl]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[benzyl(methyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 82305598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).