1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol

C16H31NO — CID 60710575

IUPAC1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol
SMILESCC1CCCC(NCC2(O)CCCCCC2)C1C
InChIInChI=1S/C16H31NO/c1-13-8-7-9-15(14(13)2)17-12-16(18)10-5-3-4-6-11-16/h13-15,17-18H,3-12H2,1-2H3
InChIKeyIJKMHMWOLCKZPG-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.49
Rot. Bonds3

About 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol

1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol (PubChem CID 60710575) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol
PubChem CID60710575
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol
SMILESCC1CCCC(NCC2(O)CCCCCC2)C1C
InChIInChI=1S/C16H31NO/c1-13-8-7-9-15(14(13)2)17-12-16(18)10-5-3-4-6-11-16/h13-15,17-18H,3-12H2,1-2H3
InChIKeyIJKMHMWOLCKZPG-UHFFFAOYSA-N
XLogP3.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol (CID 60710575) is 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol is CC1CCCC(NCC2(O)CCCCCC2)C1C.
What is the InChIKey of 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol?
The InChIKey is IJKMHMWOLCKZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-13-8-7-9-15(14(13)2)17-12-16(18)10-5-3-4-6-11-16/h13-15,17-18H,3-12H2,1-2H3.
What are the key properties of 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol?
1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol has a molecular weight of 253.43 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,3-dimethylcyclohexyl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 60710575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).