2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol

C16H31NO2 — CID 65120602

IUPAC2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol
SMILESCC1(C)CCC(O)(CNC2CCCCCC2O)CC1
InChIInChI=1S/C16H31NO2/c1-15(2)8-10-16(19,11-9-15)12-17-13-6-4-3-5-7-14(13)18/h13-14,17-19H,3-12H2,1-2H3
InChIKeyHIOCAAQOJSPITF-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.60
Rot. Bonds3

About 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol

2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol (PubChem CID 65120602) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol
PubChem CID65120602
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol
SMILESCC1(C)CCC(O)(CNC2CCCCCC2O)CC1
InChIInChI=1S/C16H31NO2/c1-15(2)8-10-16(19,11-9-15)12-17-13-6-4-3-5-7-14(13)18/h13-14,17-19H,3-12H2,1-2H3
InChIKeyHIOCAAQOJSPITF-UHFFFAOYSA-N
XLogP2.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol?
The IUPAC name of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol (CID 65120602) is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol.
What is the SMILES notation for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol?
The canonical SMILES for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol is CC1(C)CCC(O)(CNC2CCCCCC2O)CC1.
What is the InChIKey of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol?
The InChIKey is HIOCAAQOJSPITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-15(2)8-10-16(19,11-9-15)12-17-13-6-4-3-5-7-14(13)18/h13-14,17-19H,3-12H2,1-2H3.
What are the key properties of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol?
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol has a molecular weight of 269.43 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]cycloheptan-1-ol is sourced from PubChem (CID 65120602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).