3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid

C14H18ClNO2 — CID 82329777

IUPAC3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C14H18ClNO2/c1-11(2)9-16(8-7-14(17)18)10-12-5-3-4-6-13(12)15/h3-6H,1,7-10H2,2H3,(H,17,18)
InChIKeyHPYAGEUEWKXDJQ-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.19
Rot. Bonds7

About 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid

3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid (PubChem CID 82329777) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
PubChem CID82329777
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C14H18ClNO2/c1-11(2)9-16(8-7-14(17)18)10-12-5-3-4-6-13(12)15/h3-6H,1,7-10H2,2H3,(H,17,18)
InChIKeyHPYAGEUEWKXDJQ-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326207
3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 82328005
4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
CID 39369198
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
N-(2-chlorophenyl)-3-[ethyl(2-methylprop-2-enyl)amino]propanamide;hydrochloride
CID 90483718
2-[(2-amino-2-oxoethyl)-[(2-chlorophenyl)methyl]amino]acetic acid
CID 107440102
3-[carboxymethyl(2-methylprop-2-enyl)amino]propanoic acid
CID 82329721
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79276787
3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid
CID 60951558

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid (CID 82329777) is 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid is C=C(C)CN(CCC(=O)O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid?
The InChIKey is HPYAGEUEWKXDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-11(2)9-16(8-7-14(17)18)10-12-5-3-4-6-13(12)15/h3-6H,1,7-10H2,2H3,(H,17,18).
What are the key properties of 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid?
3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 82329777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).