3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol

C9H13NO2 — CID 19419374

IUPAC3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(CN)c1C
InChIInChI=1S/C9H13NO2/c1-5-3-8(11)9(12)7(4-10)6(5)2/h3,11-12H,4,10H2,1-2H3
InChIKeyXVYWHXRRFYCYFM-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.17
Rot. Bonds1

About 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol

3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol (PubChem CID 19419374) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol.

Molecular Properties

Compound Name3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol
PubChem CID19419374
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(CN)c1C
InChIInChI=1S/C9H13NO2/c1-5-3-8(11)9(12)7(4-10)6(5)2/h3,11-12H,4,10H2,1-2H3
InChIKeyXVYWHXRRFYCYFM-UHFFFAOYSA-N
XLogP1.17
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-6-bromo-4-fluoro-3-methylphenol
CID 84697319
4-(2,3,5,6-tetramethylphenyl)butan-1-amine
CID 65300958
5-(aminomethyl)-2-bromo-3,6-dimethylphenol
CID 84793496
2-(hydroxymethyl)-3,5-dimethylbenzene-1,4-diol
CID 59638979
2-(aminomethyl)-3-methylphenol;dihydrochloride
CID 23210549
6-(2,3,5,6-tetramethylphenyl)hexan-1-amine
CID 65300906
3-(aminomethyl)-4-cyclohexyl-2,6-dimethylphenol
CID 154316033
3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol
CID 22492701
2,3,5-trimethylbenzene-1,4-diol
CID 87406815
4-(2-amino-1-hydroxyethyl)-2-fluoro-5-methylphenol
CID 84769635
2-(3-aminopropyl)-4-fluoro-3,6-dimethylphenol
CID 84774420
2-(aminomethyl)-3-bromo-4-methylphenol
CID 84784553

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol?
The IUPAC name of 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol (CID 19419374) is 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol.
What is the SMILES notation for 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol?
The canonical SMILES for 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol is Cc1cc(O)c(O)c(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol?
The InChIKey is XVYWHXRRFYCYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-3-8(11)9(12)7(4-10)6(5)2/h3,11-12H,4,10H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol?
3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol has a molecular weight of 167.21 g/mol, XLogP of 1.17, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,5-dimethylbenzene-1,2-diol is sourced from PubChem (CID 19419374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).