methyl 3-(3-cyanoanilino)propanoate;hydrochloride

C11H13ClN2O2 — CID 69208623

IUPACmethyl 3-(3-cyanoanilino)propanoate;hydrochloride
SMILESCOC(=O)CCNc1cccc(C#N)c1.Cl
InChIInChI=1S/C11H12N2O2.ClH/c1-15-11(14)5-6-13-10-4-2-3-9(7-10)8-12;/h2-4,7,13H,5-6H2,1H3;1H
InChIKeyGIYINZKHKFNRMG-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.96
Rot. Bonds4

About methyl 3-(3-cyanoanilino)propanoate;hydrochloride

methyl 3-(3-cyanoanilino)propanoate;hydrochloride (PubChem CID 69208623) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 3-(3-cyanoanilino)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(3-cyanoanilino)propanoate;hydrochloride
PubChem CID69208623
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Namemethyl 3-(3-cyanoanilino)propanoate;hydrochloride
SMILESCOC(=O)CCNc1cccc(C#N)c1.Cl
InChIInChI=1S/C11H12N2O2.ClH/c1-15-11(14)5-6-13-10-4-2-3-9(7-10)8-12;/h2-4,7,13H,5-6H2,1H3;1H
InChIKeyGIYINZKHKFNRMG-UHFFFAOYSA-N
XLogP1.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3-cyanoanilino)propanoate;hydrochloride 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

3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
3-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040576
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
3-(3-cyanoanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 109022093
3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide
CID 109042830
N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109042534
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001
[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid
CID 131875186
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanoanilino)propanoate;hydrochloride?
The IUPAC name of methyl 3-(3-cyanoanilino)propanoate;hydrochloride (CID 69208623) is methyl 3-(3-cyanoanilino)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(3-cyanoanilino)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(3-cyanoanilino)propanoate;hydrochloride is COC(=O)CCNc1cccc(C#N)c1.Cl.
What is the InChIKey of methyl 3-(3-cyanoanilino)propanoate;hydrochloride?
The InChIKey is GIYINZKHKFNRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.ClH/c1-15-11(14)5-6-13-10-4-2-3-9(7-10)8-12;/h2-4,7,13H,5-6H2,1H3;1H.
What are the key properties of methyl 3-(3-cyanoanilino)propanoate;hydrochloride?
methyl 3-(3-cyanoanilino)propanoate;hydrochloride has a molecular weight of 240.69 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanoanilino)propanoate;hydrochloride is sourced from PubChem (CID 69208623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).