1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol

C15H27NO — CID 114620907

IUPAC1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol
SMILESCC(O)CC1CCCCCN1C1C=CCCC1
InChIInChI=1S/C15H27NO/c1-13(17)12-15-10-6-3-7-11-16(15)14-8-4-2-5-9-14/h4,8,13-15,17H,2-3,5-7,9-12H2,1H3
InChIKeyBXPHOAVQCNPPKB-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.11
Rot. Bonds3

About 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol

1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol (PubChem CID 114620907) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol
PubChem CID114620907
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol
SMILESCC(O)CC1CCCCCN1C1C=CCCC1
InChIInChI=1S/C15H27NO/c1-13(17)12-15-10-6-3-7-11-16(15)14-8-4-2-5-9-14/h4,8,13-15,17H,2-3,5-7,9-12H2,1H3
InChIKeyBXPHOAVQCNPPKB-UHFFFAOYSA-N
XLogP3.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadec-10-en-2-ol
CID 162644673
SK3 Channel-IN-1
CID 162663884
(Z,2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadec-10-en-2-ol
CID 162672857
(2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadecan-2-ol
CID 162645797
(2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
CID 162648428
(2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
CID 162677238
(2R)-1-[(2S,6R)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 10682466
(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 162998608
2,6-Pyridinediethanol, alpha,alpha'-diethyl-1,2,3,6-tetrahydro-1-methyl-
CID 566033
2,6-Pyridinediethanol, alpha2-ethyl-1,2,3,6-tetrahydro-alpha',1-dimethyl-
CID 566034
1-[6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 85231280
1-[6-(2-methoxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol
CID 163087434

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol?
The IUPAC name of 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol (CID 114620907) is 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol.
What is the SMILES notation for 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol?
The canonical SMILES for 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol is CC(O)CC1CCCCCN1C1C=CCCC1.
What is the InChIKey of 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol?
The InChIKey is BXPHOAVQCNPPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-13(17)12-15-10-6-3-7-11-16(15)14-8-4-2-5-9-14/h4,8,13-15,17H,2-3,5-7,9-12H2,1H3.
What are the key properties of 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol?
1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol has a molecular weight of 237.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohex-2-en-1-ylazepan-2-yl)propan-2-ol is sourced from PubChem (CID 114620907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).