4-(aminomethyl)-2-methylbenzoic acid;hydrochloride

C9H12ClNO2 — CID 66699016

IUPAC4-(aminomethyl)-2-methylbenzoic acid;hydrochloride
SMILESCc1cc(CN)ccc1C(=O)O.Cl
InChIInChI=1S/C9H11NO2.ClH/c1-6-4-7(5-10)2-3-8(6)9(11)12;/h2-4H,5,10H2,1H3,(H,11,12);1H
InChIKeyNRBLRDWWLUJKSN-UHFFFAOYSA-N
MW201.65 g/mol
LogP1.57
Rot. Bonds2

About 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride

4-(aminomethyl)-2-methylbenzoic acid;hydrochloride (PubChem CID 66699016) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-2-methylbenzoic acid;hydrochloride
PubChem CID66699016
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name4-(aminomethyl)-2-methylbenzoic acid;hydrochloride
SMILESCc1cc(CN)ccc1C(=O)O.Cl
InChIInChI=1S/C9H11NO2.ClH/c1-6-4-7(5-10)2-3-8(6)9(11)12;/h2-4H,5,10H2,1H3,(H,11,12);1H
InChIKeyNRBLRDWWLUJKSN-UHFFFAOYSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Aminomethyl)Benzoic Acid
CID 65526
3,4-Dimethylbenzoic acid
CID 12073
alpha-Methyl-4-carboxyphenylglycine
CID 1222
(S)-alpha-methyl-4-carboxyphenylglycine
CID 446355
2,4,5-Trimethylbenzoic Acid
CID 10714
Methyl 4-(aminomethyl)benzoate
CID 571728
2,5-Dimethylbenzoic acid
CID 11892
2,4-Dimethylbenzoic acid
CID 11897
4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
CID 5311261
1,4-Benzenedicarboxylic acid, compd. with 1,6-hexanediamine (1:1)
CID 102377
4-Carbamoylbenzoic acid
CID 506057
(S)-3,4-Dcpg
CID 16062593

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride?
The IUPAC name of 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride (CID 66699016) is 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride is Cc1cc(CN)ccc1C(=O)O.Cl.
What is the InChIKey of 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride?
The InChIKey is NRBLRDWWLUJKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c1-6-4-7(5-10)2-3-8(6)9(11)12;/h2-4H,5,10H2,1H3,(H,11,12);1H.
What are the key properties of 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride?
4-(aminomethyl)-2-methylbenzoic acid;hydrochloride has a molecular weight of 201.65 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 66699016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).