methyl 4-(aminomethyl)benzoate

C9H11NO2 — CID 571728

IUPACmethyl 4-(aminomethyl)benzoate
SMILESCOC(=O)c1ccc(CN)cc1
InChIInChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3
InChIKeyAQBJGAUQEJFPKZ-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.93
Rot. Bonds2

About methyl 4-(aminomethyl)benzoate

methyl 4-(aminomethyl)benzoate (PubChem CID 571728) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 4-(aminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)benzoate
PubChem CID571728
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 4-(aminomethyl)benzoate
SMILESCOC(=O)c1ccc(CN)cc1
InChIInChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3
InChIKeyAQBJGAUQEJFPKZ-UHFFFAOYSA-N
XLogP0.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(aminomethyl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)benzoate?
The IUPAC name of methyl 4-(aminomethyl)benzoate (CID 571728) is methyl 4-(aminomethyl)benzoate.
What is the SMILES notation for methyl 4-(aminomethyl)benzoate?
The canonical SMILES for methyl 4-(aminomethyl)benzoate is COC(=O)c1ccc(CN)cc1.
What is the InChIKey of methyl 4-(aminomethyl)benzoate?
The InChIKey is AQBJGAUQEJFPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3.
What are the key properties of methyl 4-(aminomethyl)benzoate?
methyl 4-(aminomethyl)benzoate has a molecular weight of 165.19 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)benzoate is sourced from PubChem (CID 571728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).