4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol

C17H28N2O2 — CID 61212854

IUPAC4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol
SMILESCC1CCCC(CNCc2ccc(O)c(O)c2)(N(C)C)C1
InChIInChI=1S/C17H28N2O2/c1-13-5-4-8-17(10-13,19(2)3)12-18-11-14-6-7-15(20)16(21)9-14/h6-7,9,13,18,20-21H,4-5,8,10-12H2,1-3H3
InChIKeyPUIIHVANVGRRMM-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.70
Rot. Bonds5

About 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol

4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol (PubChem CID 61212854) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol
PubChem CID61212854
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol
SMILESCC1CCCC(CNCc2ccc(O)c(O)c2)(N(C)C)C1
InChIInChI=1S/C17H28N2O2/c1-13-5-4-8-17(10-13,19(2)3)12-18-11-14-6-7-15(20)16(21)9-14/h6-7,9,13,18,20-21H,4-5,8,10-12H2,1-3H3
InChIKeyPUIIHVANVGRRMM-UHFFFAOYSA-N
XLogP2.70
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol with MolForge

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Related Compounds

1-[[(4-fluoro-3-methylphenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 63452843
1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 81431518
trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine
CID 129366227
N,N,3-trimethyl-1-[[(5-methyl-3-pyridinyl)methylamino]methyl]cyclohexan-1-amine
CID 102880778
N,N,3-trimethyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-amine
CID 61212484
1-[[(2,4-difluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 61211353
4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-2-methoxyphenol
CID 28621925
1-[[(2,3-dichlorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 63456138
1-[[(2,3-difluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 61212677
1-[[(2-ethylpyrazol-3-yl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 115762055
4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol
CID 43298488
1-[(cyclohexylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 61212107

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol (CID 61212854) is 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol is CC1CCCC(CNCc2ccc(O)c(O)c2)(N(C)C)C1.
What is the InChIKey of 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol?
The InChIKey is PUIIHVANVGRRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-13-5-4-8-17(10-13,19(2)3)12-18-11-14-6-7-15(20)16(21)9-14/h6-7,9,13,18,20-21H,4-5,8,10-12H2,1-3H3.
What are the key properties of 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol?
4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol has a molecular weight of 292.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61212854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).