3-[(4-chlorophenyl)methylamino]propanoic acid

C10H12ClNO2 — CID 3701512

IUPAC3-[(4-chlorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c11-9-3-1-8(2-4-9)7-12-6-5-10(13)14/h1-4,12H,5-7H2,(H,13,14)
InChIKeyIYYANEAXGXRRNO-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.90
Rot. Bonds5

About 3-[(4-chlorophenyl)methylamino]propanoic acid

3-[(4-chlorophenyl)methylamino]propanoic acid (PubChem CID 3701512) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]propanoic acid
PubChem CID3701512
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name3-[(4-chlorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c11-9-3-1-8(2-4-9)7-12-6-5-10(13)14/h1-4,12H,5-7H2,(H,13,14)
InChIKeyIYYANEAXGXRRNO-UHFFFAOYSA-N
XLogP1.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorobenzoyl)amino]propanoic Acid
CID 1235725
N-Benzyl-beta-alanine
CID 225173
N-((4-Chlorophenyl)methyl)acetamide
CID 42116
2-(4-Chloro-benzylamino)-ethanol
CID 424452
3-[(2,4-Dichlorobenzyl)amino]-1-propanol hydrochloride
CID 2951048
6-[(2,6-Dichlorobenzyl)amino]hexanoic acid
CID 5017839
2-({2-[(4-Chlorobenzyl)amino]-2-oxoethyl}sulfanyl)acetic acid
CID 2763893
N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
3-[[4-(Aminomethyl)phenyl]methylamino]propanoic acid
CID 5158929
3-[(1-Phenylethyl)amino]propanoic acid
CID 2826777
beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride
CID 56299
2-{[(4-Chlorophenyl)methyl]amino}acetic acid hydrochloride
CID 24186629

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]propanoic acid (CID 3701512) is 3-[(4-chlorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]propanoic acid is O=C(O)CCNCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]propanoic acid?
The InChIKey is IYYANEAXGXRRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-9-3-1-8(2-4-9)7-12-6-5-10(13)14/h1-4,12H,5-7H2,(H,13,14).
What are the key properties of 3-[(4-chlorophenyl)methylamino]propanoic acid?
3-[(4-chlorophenyl)methylamino]propanoic acid has a molecular weight of 213.66 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 3701512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).