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

C10H14ClNO2 — CID 66868495

IUPACmethyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN)c(C)c1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-7-5-8(10(12)13-2)3-4-9(7)6-11;/h3-5H,6,11H2,1-2H3;1H
InChIKeyMVORWXCRQJBHPA-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.66
Rot. Bonds2

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

methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride (PubChem CID 66868495) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride
PubChem CID66868495
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Namemethyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN)c(C)c1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-7-5-8(10(12)13-2)3-4-9(7)6-11;/h3-5H,6,11H2,1-2H3;1H
InChIKeyMVORWXCRQJBHPA-UHFFFAOYSA-N
XLogP1.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
CID 5311261
1,4-Benzenedicarboxylic acid, 2-methyl-, 1,4-dimethyl ester
CID 84245
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
tert-Butyl 4-(aminomethyl)benzoate
CID 14514888
Methyl 2,4-dimethylbenzoate
CID 32031
Benzoic acid, 3,4-dimethyl-, ethyl ester
CID 141790
Methyl 3,4-dimethylbenzoate
CID 520902
Ethyl 4-(aminomethyl)benzoate
CID 436161
Methyl 2,5-dimethylbenzoate
CID 273300
Methyl 3-(aminomethyl)benzoate
CID 2794826
4-[Amino(carboxy)methyl]-3-methylbenzoic acid
CID 3931705

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride?
The IUPAC name of methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride (CID 66868495) is methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride is COC(=O)c1ccc(CN)c(C)c1.Cl.
What is the InChIKey of methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride?
The InChIKey is MVORWXCRQJBHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.ClH/c1-7-5-8(10(12)13-2)3-4-9(7)6-11;/h3-5H,6,11H2,1-2H3;1H.
What are the key properties of methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride?
methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride has a molecular weight of 215.68 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-3-methylbenzoate;hydrochloride is sourced from PubChem (CID 66868495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).