1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol

C18H36N2O — CID 79541195

IUPAC1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC(CC1CCCCCN1)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C18H36N2O/c1-15(13-16-7-5-4-6-12-19-16)20-14-18(21)10-8-17(2,3)9-11-18/h15-16,19-21H,4-14H2,1-3H3
InChIKeyZFXZIJPESBWUGK-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.22
Rot. Bonds5

About 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol

1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 79541195) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID79541195
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC(CC1CCCCCN1)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C18H36N2O/c1-15(13-16-7-5-4-6-12-19-16)20-14-18(21)10-8-17(2,3)9-11-18/h15-16,19-21H,4-14H2,1-3H3
InChIKeyZFXZIJPESBWUGK-UHFFFAOYSA-N
XLogP3.22
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol with MolForge

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Related Compounds

1-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]cyclopentan-1-ol
CID 79539855
N-[(1-methylcyclohexyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 114094809
N,N-dimethyl-1-[(1-piperidin-2-ylpropan-2-ylamino)methyl]cyclobutan-1-amine
CID 105414670
N-[1-(azepan-2-yl)propan-2-yl]-2-methylpropan-1-amine
CID 79553512
[1-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]cyclopentyl]methanol
CID 115358900
N-(1-piperidin-2-ylpropan-2-yl)but-3-yn-1-amine
CID 79538896
methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate
CID 79560294
N-[1-(azepan-2-yl)propan-2-yl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79560325
1-(azepan-2-yl)-N-[(3-methoxyoxolan-3-yl)methyl]propan-2-amine
CID 104759811
N-[1-(azepan-2-yl)propan-2-yl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103965789
N-(cyclobutylmethyl)-1-piperidin-2-ylpropan-2-amine
CID 79549693
2,2,3,3-tetramethyl-N-(1-piperidin-2-ylpropan-2-yl)cyclopropan-1-amine
CID 79539151

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 79541195) is 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol is CC(CC1CCCCCN1)NCC1(O)CCC(C)(C)CC1.
What is the InChIKey of 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is ZFXZIJPESBWUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-15(13-16-7-5-4-6-12-19-16)20-14-18(21)10-8-17(2,3)9-11-18/h15-16,19-21H,4-14H2,1-3H3.
What are the key properties of 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 296.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(azepan-2-yl)propan-2-ylamino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 79541195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).