3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol

C17H27NO2 — CID 103965652

IUPAC3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol
SMILESCC1(C)CC(NCc2cccc(O)c2O)CC(C)(C)C1
InChIInChI=1S/C17H27NO2/c1-16(2)8-13(9-17(3,4)11-16)18-10-12-6-5-7-14(19)15(12)20/h5-7,13,18-20H,8-11H2,1-4H3
InChIKeyDJYCDLTVUVHUHX-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.79
Rot. Bonds3

About 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol

3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol (PubChem CID 103965652) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol
PubChem CID103965652
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol
SMILESCC1(C)CC(NCc2cccc(O)c2O)CC(C)(C)C1
InChIInChI=1S/C17H27NO2/c1-16(2)8-13(9-17(3,4)11-16)18-10-12-6-5-7-14(19)15(12)20/h5-7,13,18-20H,8-11H2,1-4H3
InChIKeyDJYCDLTVUVHUHX-UHFFFAOYSA-N
XLogP3.79
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.79
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

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CID 36811
Norbelladine
CID 416247
Levdobutamine
CID 688441
2-{[(1-Phenylethyl)amino]methyl}phenol
CID 3669487
2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
CID 16037872
GNF-Pf-5310
CID 241056
N,N'-(2,3-dihydroxybenzyl)-N,N,N',N'-tetramethyl-1,6-hexanediamine
CID 204060
3-(1-Piperidinylmethyl)-5-(1,1,3,3-tetramethylbutyl)-1,2-benzenediol
CID 223191
4-Tert-butyl-2-((cyclohexylamino)methyl)-6-methylphenol
CID 241059
Phenol, 2-((cyclohexylamino)methyl)-6-methoxy-
CID 408379
2-Cyclohexylaminomethyl-phenol
CID 408357
2-[(1-Phenylpropan-2-ylamino)methyl]phenol;hydrochloride
CID 16196867

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol (CID 103965652) is 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol is CC1(C)CC(NCc2cccc(O)c2O)CC(C)(C)C1.
What is the InChIKey of 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol?
The InChIKey is DJYCDLTVUVHUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-16(2)8-13(9-17(3,4)11-16)18-10-12-6-5-7-14(19)15(12)20/h5-7,13,18-20H,8-11H2,1-4H3.
What are the key properties of 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol?
3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol has a molecular weight of 277.41 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 103965652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).