4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol

C12H17NO2 — CID 103724419

IUPAC4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol
SMILESCC1(CNCc2ccc(O)cc2O)CC1
InChIInChI=1S/C12H17NO2/c1-12(4-5-12)8-13-7-9-2-3-10(14)6-11(9)15/h2-3,6,13-15H,4-5,7-8H2,1H3
InChIKeyQMXAOXUBFAWZEC-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.99
Rot. Bonds4

About 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol

4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol (PubChem CID 103724419) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol
PubChem CID103724419
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol
SMILESCC1(CNCc2ccc(O)cc2O)CC1
InChIInChI=1S/C12H17NO2/c1-12(4-5-12)8-13-7-9-2-3-10(14)6-11(9)15/h2-3,6,13-15H,4-5,7-8H2,1H3
InChIKeyQMXAOXUBFAWZEC-UHFFFAOYSA-N
XLogP1.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
2-[[(1-methylcyclobutyl)methylamino]methyl]phenol;hydrochloride
CID 115680456
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
3-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724255
4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol
CID 113337838
4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol
CID 64680284
4-[(hydroxyamino)methyl]benzene-1,3-diol
CID 10261303
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 114100382
4-methoxy-2-[[(1-methylcyclohexyl)methylamino]methyl]phenol
CID 103923735
1-(2-fluorophenyl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 63822886
3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline
CID 114125922

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol (CID 103724419) is 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol is CC1(CNCc2ccc(O)cc2O)CC1.
What is the InChIKey of 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol?
The InChIKey is QMXAOXUBFAWZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(4-5-12)8-13-7-9-2-3-10(14)6-11(9)15/h2-3,6,13-15H,4-5,7-8H2,1H3.
What are the key properties of 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol?
4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol has a molecular weight of 207.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 103724419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).