methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate

C12H13ClN2O2 — CID 102664268

IUPACmethyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17-2)15-7-10-4-3-9(6-14)5-11(10)13/h3-5,8,15H,7H2,1-2H3
InChIKeyVHFOYJRFZBCCJU-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.86
Rot. Bonds4

About methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate

methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate (PubChem CID 102664268) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
PubChem CID102664268
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17-2)15-7-10-4-3-9(6-14)5-11(10)13/h3-5,8,15H,7H2,1-2H3
InChIKeyVHFOYJRFZBCCJU-UHFFFAOYSA-N
XLogP1.86
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009
3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 102665017
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate (CID 102664268) is methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate is COC(=O)C(C)NCc1ccc(C#N)cc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate?
The InChIKey is VHFOYJRFZBCCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8(12(16)17-2)15-7-10-4-3-9(6-14)5-11(10)13/h3-5,8,15H,7H2,1-2H3.
What are the key properties of methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate?
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate has a molecular weight of 252.70 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate is sourced from PubChem (CID 102664268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).