3-[(2-cyanophenyl)methylamino]propanoic acid

C11H12N2O2 — CID 43466460

IUPAC3-[(2-cyanophenyl)methylamino]propanoic acid
SMILESN#Cc1ccccc1CNCCC(=O)O
InChIInChI=1S/C11H12N2O2/c12-7-9-3-1-2-4-10(9)8-13-6-5-11(14)15/h1-4,13H,5-6,8H2,(H,14,15)
InChIKeyOHGKSNQPWZMWHV-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.12
Rot. Bonds5

About 3-[(2-cyanophenyl)methylamino]propanoic acid

3-[(2-cyanophenyl)methylamino]propanoic acid (PubChem CID 43466460) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methylamino]propanoic acid
PubChem CID43466460
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-[(2-cyanophenyl)methylamino]propanoic acid
SMILESN#Cc1ccccc1CNCCC(=O)O
InChIInChI=1S/C11H12N2O2/c12-7-9-3-1-2-4-10(9)8-13-6-5-11(14)15/h1-4,13H,5-6,8H2,(H,14,15)
InChIKeyOHGKSNQPWZMWHV-UHFFFAOYSA-N
XLogP1.12
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 107935930
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CID 82327931
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide
CID 103616089
2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
CID 60830012
2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 143173601
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 60691473
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-cyanophenyl)methylamino]propanoic acid (CID 43466460) is 3-[(2-cyanophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyanophenyl)methylamino]propanoic acid is N#Cc1ccccc1CNCCC(=O)O.
What is the InChIKey of 3-[(2-cyanophenyl)methylamino]propanoic acid?
The InChIKey is OHGKSNQPWZMWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-7-9-3-1-2-4-10(9)8-13-6-5-11(14)15/h1-4,13H,5-6,8H2,(H,14,15).
What are the key properties of 3-[(2-cyanophenyl)methylamino]propanoic acid?
3-[(2-cyanophenyl)methylamino]propanoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methylamino]propanoic acid is sourced from PubChem (CID 43466460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).