2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid

C16H18N2O2 — CID 70086779

IUPAC2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
SMILESNCN(c1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H18N2O2/c17-12-18(14-9-5-2-6-10-14)15(16(19)20)11-13-7-3-1-4-8-13/h1-10,15H,11-12,17H2,(H,19,20)
InChIKeyYCXJQLYZPDBSSV-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.11
Rot. Bonds6

About 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid

2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid (PubChem CID 70086779) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
PubChem CID70086779
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
SMILESNCN(c1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H18N2O2/c17-12-18(14-9-5-2-6-10-14)15(16(19)20)11-13-7-3-1-4-8-13/h1-10,15H,11-12,17H2,(H,19,20)
InChIKeyYCXJQLYZPDBSSV-UHFFFAOYSA-N
XLogP2.11
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
CID 160513351
CID 160513351
(2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid
CID 18652524
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777

Frequently Asked Questions

What is the IUPAC name of 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid?
The IUPAC name of 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid (CID 70086779) is 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid is NCN(c1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid?
The InChIKey is YCXJQLYZPDBSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-12-18(14-9-5-2-6-10-14)15(16(19)20)11-13-7-3-1-4-8-13/h1-10,15H,11-12,17H2,(H,19,20).
What are the key properties of 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid?
2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid is sourced from PubChem (CID 70086779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).