2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol

C13H25NO — CID 106654915

IUPAC2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)C1=CCCCC1
InChIInChI=1S/C13H25NO/c1-11(2)14-10-9-13(3,15)12-7-5-4-6-8-12/h7,11,14-15H,4-6,8-10H2,1-3H3
InChIKeyLXVKLEGLQAVCGT-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.63
Rot. Bonds5

About 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol

2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol (PubChem CID 106654915) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol
PubChem CID106654915
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)C1=CCCCC1
InChIInChI=1S/C13H25NO/c1-11(2)14-10-9-13(3,15)12-7-5-4-6-8-12/h7,11,14-15H,4-6,8-10H2,1-3H3
InChIKeyLXVKLEGLQAVCGT-UHFFFAOYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-Diallyl-1,2,3,6-tetrahydro-4-pyridinyl)-1,6-heptadien-4-ol
CID 7311301
2-Methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-(2-methylpropylamino)heptan-2-ol
CID 60152628
(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-(2-methylpropylamino)heptan-2-ol
CID 60152761
2-Ethyl-1-methyl-3-[3-methyl-1-(methylamino)but-2-enyl]cyclopent-2-en-1-ol
CID 71052564
(5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol
CID 71276986
1-methyl-4-[(2S)-5-(propylamino)pentan-2-yl]cyclohex-3-en-1-ol
CID 89899534
(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-4-(2-methylpropylamino)heptan-2-ol
CID 117784864
(6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-4-(2-methylpropylamino)heptan-2-ol
CID 123687881
1-(3,4-Dimethylcyclohexen-1-yl)-1-(methylamino)ethanol
CID 123955518
(1R)-1-(cyclopenten-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 138485613
(9S)-9-methyl-2,3,4,5,6,7,9,10,11,11a-decahydro-1H-1-benzazonin-7-ol
CID 149540458
1-(cyclopenten-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155141463

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol?
The IUPAC name of 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol (CID 106654915) is 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol.
What is the SMILES notation for 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol?
The canonical SMILES for 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol is CC(C)NCCC(C)(O)C1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol?
The InChIKey is LXVKLEGLQAVCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-11(2)14-10-9-13(3,15)12-7-5-4-6-8-12/h7,11,14-15H,4-6,8-10H2,1-3H3.
What are the key properties of 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol?
2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol has a molecular weight of 211.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-4-(propan-2-ylamino)butan-2-ol is sourced from PubChem (CID 106654915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).