(1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol

C16H29NO — CID 15906520

IUPAC(1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@H]1CC[C@@](C)(O)[C@H](N2CCCCCC2)C1
InChIInChI=1S/C16H29NO/c1-13(2)14-8-9-16(3,18)15(12-14)17-10-6-4-5-7-11-17/h14-15,18H,1,4-12H2,2-3H3/t14-,15+,16+/m0/s1
InChIKeyMEFIARYXXLXUBK-ARFHVFGLSA-N
MW251.41 g/mol
LogP3.36
Rot. Bonds2

About (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol

(1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol (PubChem CID 15906520) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
PubChem CID15906520
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@H]1CC[C@@](C)(O)[C@H](N2CCCCCC2)C1
InChIInChI=1S/C16H29NO/c1-13(2)14-8-9-16(3,18)15(12-14)17-10-6-4-5-7-11-17/h14-15,18H,1,4-12H2,2-3H3/t14-,15+,16+/m0/s1
InChIKeyMEFIARYXXLXUBK-ARFHVFGLSA-N
XLogP3.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,4R)-2-(Dimethylamino)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol
CID 10965481
(1S,2S,4R)-1-methyl-4-prop-1-en-2-yl-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 11322045
(1S,2S,4R)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 15906521
(1R,2R,4S)-1-methyl-4-prop-1-en-2-yl-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 15906522
(1S,2S,4R)-1-methyl-2-(4-methylpiperidin-1-yl)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 15906526
(1S,2S,4R)-1-methyl-2-piperidin-1-yl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 15906527
(1S,2S,4R)-1-methyl-2-(4-methylpiperazin-1-yl)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 15906528
(2-Hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)-trimethylazanium
CID 18714367
2-(Diethylamino)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 21532762
2-[Butyl(methyl)amino]-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 21532763
2-[Butyl(ethyl)amino]-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 21532764
2-[Di(propan-2-yl)amino]-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 21532765

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol?
The IUPAC name of (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol (CID 15906520) is (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol is C=C(C)[C@H]1CC[C@@](C)(O)[C@H](N2CCCCCC2)C1.
What is the InChIKey of (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol?
The InChIKey is MEFIARYXXLXUBK-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H29NO/c1-13(2)14-8-9-16(3,18)15(12-14)17-10-6-4-5-7-11-17/h14-15,18H,1,4-12H2,2-3H3/t14-,15+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol?
(1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol has a molecular weight of 251.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol is sourced from PubChem (CID 15906520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).