methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride

C9H12ClNO3 — CID 46786076

IUPACmethyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(O)c(CN)c1.Cl
InChIInChI=1S/C9H11NO3.ClH/c1-13-9(12)6-2-3-8(11)7(4-6)5-10;/h2-4,11H,5,10H2,1H3;1H
InChIKeyPGULPCNQUWGQPY-UHFFFAOYSA-N
MW217.65 g/mol
LogP1.06
Rot. Bonds2

About methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride

methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride (PubChem CID 46786076) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
PubChem CID46786076
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Namemethyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(O)c(CN)c1.Cl
InChIInChI=1S/C9H11NO3.ClH/c1-13-9(12)6-2-3-8(11)7(4-6)5-10;/h2-4,11H,5,10H2,1H3;1H
InChIKeyPGULPCNQUWGQPY-UHFFFAOYSA-N
XLogP1.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
(dimethylamino)methyl 3-ethyl-4-hydroxybenzoate
CID 175598395
3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19922000
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
CID 160874727
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride?
The IUPAC name of methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride (CID 46786076) is methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride.
What is the SMILES notation for methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride?
The canonical SMILES for methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride is COC(=O)c1ccc(O)c(CN)c1.Cl.
What is the InChIKey of methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride?
The InChIKey is PGULPCNQUWGQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.ClH/c1-13-9(12)6-2-3-8(11)7(4-6)5-10;/h2-4,11H,5,10H2,1H3;1H.
What are the key properties of methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride?
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride has a molecular weight of 217.65 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride is sourced from PubChem (CID 46786076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).