methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride

C15H16ClNO2 — CID 73356648

IUPACmethyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2ccc(CN)cc2)c1.Cl
InChIInChI=1S/C15H15NO2.ClH/c1-18-15(17)14-4-2-3-13(9-14)12-7-5-11(10-16)6-8-12;/h2-9H,10,16H2,1H3;1H
InChIKeyVFBVWIZMHBCSKO-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.02
Rot. Bonds3

About methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride

methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride (PubChem CID 73356648) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride
PubChem CID73356648
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Namemethyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2ccc(CN)cc2)c1.Cl
InChIInChI=1S/C15H15NO2.ClH/c1-18-15(17)14-4-2-3-13(9-14)12-7-5-11(10-16)6-8-12;/h2-9H,10,16H2,1H3;1H
InChIKeyVFBVWIZMHBCSKO-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[4-(aminomethyl)phenyl]benzoate;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

Methyl 4-(aminomethyl)benzoate
CID 571728
3-(4-Carbamoylphenyl)benzoic acid
CID 126484502
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
tert-Butyl 4-(aminomethyl)benzoate
CID 14514888
Ethyl 4-(aminomethyl)benzoate
CID 436161
Methyl 4-(piperidin-4-yl)benzoate hydrochloride
CID 42614593
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
4-[3-(3-Carbamimidoyl-phenyl)-4-methoxycarbonyl-butyl]-benzoic acid methyl ester
CID 10595198
Methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate
CID 90681443
Methyl 3-(aminomethyl)benzoate
CID 2794826
3-(3-Carbamoyl-phenyl)-acrylic acid benzyl ester
CID 10540769

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride (CID 73356648) is methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride is COC(=O)c1cccc(-c2ccc(CN)cc2)c1.Cl.
What is the InChIKey of methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride?
The InChIKey is VFBVWIZMHBCSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.ClH/c1-18-15(17)14-4-2-3-13(9-14)12-7-5-11(10-16)6-8-12;/h2-9H,10,16H2,1H3;1H.
What are the key properties of methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride?
methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride has a molecular weight of 277.75 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(aminomethyl)phenyl]benzoate;hydrochloride is sourced from PubChem (CID 73356648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).