methyl 4-(aminomethyl)benzoate;hydrochloride

C9H12ClNO2 — CID 2729253

IUPACmethyl 4-(aminomethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN)cc1.Cl
InChIInChI=1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3;1H
InChIKeyGIZCKBSSWNIUMZ-UHFFFAOYSA-N
MW201.65 g/mol
LogP1.35
Rot. Bonds2

About methyl 4-(aminomethyl)benzoate;hydrochloride

methyl 4-(aminomethyl)benzoate;hydrochloride (PubChem CID 2729253) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is methyl 4-(aminomethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)benzoate;hydrochloride
PubChem CID2729253
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Namemethyl 4-(aminomethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN)cc1.Cl
InChIInChI=1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3;1H
InChIKeyGIZCKBSSWNIUMZ-UHFFFAOYSA-N
XLogP1.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)benzoate;hydrochloride?
The IUPAC name of methyl 4-(aminomethyl)benzoate;hydrochloride (CID 2729253) is methyl 4-(aminomethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(aminomethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(aminomethyl)benzoate;hydrochloride is COC(=O)c1ccc(CN)cc1.Cl.
What is the InChIKey of methyl 4-(aminomethyl)benzoate;hydrochloride?
The InChIKey is GIZCKBSSWNIUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3;1H.
What are the key properties of methyl 4-(aminomethyl)benzoate;hydrochloride?
methyl 4-(aminomethyl)benzoate;hydrochloride has a molecular weight of 201.65 g/mol, XLogP of 1.35, 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;hydrochloride is sourced from PubChem (CID 2729253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).