2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol

C16H25NO2 — CID 107710994

IUPAC2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol
SMILESCC(NC1CCC(C)(C)CC1)c1c(O)cccc1O
InChIInChI=1S/C16H25NO2/c1-11(15-13(18)5-4-6-14(15)19)17-12-7-9-16(2,3)10-8-12/h4-6,11-12,17-19H,7-10H2,1-3H3
InChIKeyDLCLKHJDRINUHQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.72
Rot. Bonds3

About 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol

2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol (PubChem CID 107710994) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol
PubChem CID107710994
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol
SMILESCC(NC1CCC(C)(C)CC1)c1c(O)cccc1O
InChIInChI=1S/C16H25NO2/c1-11(15-13(18)5-4-6-14(15)19)17-12-7-9-16(2,3)10-8-12/h4-6,11-12,17-19H,7-10H2,1-3H3
InChIKeyDLCLKHJDRINUHQ-UHFFFAOYSA-N
XLogP3.72
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol (CID 107710994) is 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol is CC(NC1CCC(C)(C)CC1)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol?
The InChIKey is DLCLKHJDRINUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11(15-13(18)5-4-6-14(15)19)17-12-7-9-16(2,3)10-8-12/h4-6,11-12,17-19H,7-10H2,1-3H3.
What are the key properties of 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol?
2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol has a molecular weight of 263.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).