methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate

C11H11ClN2O2 — CID 134658174

IUPACmethyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)c(CN)c(C#N)c1
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)4-7-2-8(5-13)9(6-14)10(12)3-7/h2-3H,4,6,14H2,1H3
InChIKeySGRFYLAEUFEOMM-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.39
Rot. Bonds3

About methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate

methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate (PubChem CID 134658174) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
PubChem CID134658174
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namemethyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)c(CN)c(C#N)c1
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)4-7-2-8(5-13)9(6-14)10(12)3-7/h2-3H,4,6,14H2,1H3
InChIKeySGRFYLAEUFEOMM-UHFFFAOYSA-N
XLogP1.39
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate 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

methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134635188
2-[4-(aminomethyl)-2-chloro-6-cyanophenyl]acetic acid
CID 134655781
methyl 2-[4-(aminomethyl)-2-cyano-6-methylphenyl]acetate
CID 134635179
methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate
CID 134658290
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
CID 171030003
ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate
CID 134652257
methyl 2-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]acetate
CID 171029998
methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate
CID 131568096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate (CID 134658174) is methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate is COC(=O)Cc1cc(Cl)c(CN)c(C#N)c1.
What is the InChIKey of methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate?
The InChIKey is SGRFYLAEUFEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-16-11(15)4-7-2-8(5-13)9(6-14)10(12)3-7/h2-3H,4,6,14H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate?
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate has a molecular weight of 238.67 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate is sourced from PubChem (CID 134658174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).