butyl 4-(aminomethyl)-3-chlorobenzoate

C12H16ClNO2 — CID 90906205

IUPACbutyl 4-(aminomethyl)-3-chlorobenzoate
SMILESCCCCOC(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-2-3-6-16-12(15)9-4-5-10(8-14)11(13)7-9/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyUNGGGQQHGAXNBM-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.76
Rot. Bonds5

About butyl 4-(aminomethyl)-3-chlorobenzoate

butyl 4-(aminomethyl)-3-chlorobenzoate (PubChem CID 90906205) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is butyl 4-(aminomethyl)-3-chlorobenzoate.

Molecular Properties

Compound Namebutyl 4-(aminomethyl)-3-chlorobenzoate
PubChem CID90906205
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namebutyl 4-(aminomethyl)-3-chlorobenzoate
SMILESCCCCOC(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-2-3-6-16-12(15)9-4-5-10(8-14)11(13)7-9/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyUNGGGQQHGAXNBM-UHFFFAOYSA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-(aminomethyl)-3-chlorobenzoate 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 butyl 4-(aminomethyl)-3-chlorobenzoate?
The IUPAC name of butyl 4-(aminomethyl)-3-chlorobenzoate (CID 90906205) is butyl 4-(aminomethyl)-3-chlorobenzoate.
What is the SMILES notation for butyl 4-(aminomethyl)-3-chlorobenzoate?
The canonical SMILES for butyl 4-(aminomethyl)-3-chlorobenzoate is CCCCOC(=O)c1ccc(CN)c(Cl)c1.
What is the InChIKey of butyl 4-(aminomethyl)-3-chlorobenzoate?
The InChIKey is UNGGGQQHGAXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-3-6-16-12(15)9-4-5-10(8-14)11(13)7-9/h4-5,7H,2-3,6,8,14H2,1H3.
What are the key properties of butyl 4-(aminomethyl)-3-chlorobenzoate?
butyl 4-(aminomethyl)-3-chlorobenzoate has a molecular weight of 241.72 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(aminomethyl)-3-chlorobenzoate is sourced from PubChem (CID 90906205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).