2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol

C13H25NO — CID 106654912

IUPAC2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)C1=CCCCC1
InChIInChI=1S/C13H25NO/c1-3-10-14-11-9-13(2,15)12-7-5-4-6-8-12/h7,14-15H,3-6,8-11H2,1-2H3
InChIKeyVGYSOFWTCPHVAB-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.63
Rot. Bonds6

About 2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol

2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol (PubChem CID 106654912) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol
PubChem CID106654912
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)C1=CCCCC1
InChIInChI=1S/C13H25NO/c1-3-10-14-11-9-13(2,15)12-7-5-4-6-8-12/h7,14-15H,3-6,8-11H2,1-2H3
InChIKeyVGYSOFWTCPHVAB-UHFFFAOYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-[3-(Butylamino)prop-1-en-2-yl]cyclohexan-1-ol
CID 10420692
(Dimethylaminoethyl)bis(1-cyclohexenyl)-methanol
CID 54563448
1-methyl-4-[(2S)-5-(propylamino)pentan-2-yl]cyclohex-3-en-1-ol
CID 89899534
[4-(Ethylaminomethyl)cyclohexen-1-yl]methanol
CID 123453013
1-(3,4-Dimethylcyclohexen-1-yl)-1-(methylamino)ethanol
CID 123955518
(1S)-2-(aminomethyl)-1-heptylcycloprop-2-en-1-ol
CID 139365753
4-[2,6-Bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-4-yl]hepta-1,6-dien-4-ol
CID 2835124
4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol
CID 7311300
1-[3-(Butylamino)prop-1-en-2-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 10400546
4-[(2S,6S)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-4-yl]hepta-1,6-dien-4-ol
CID 11054858
(5R)-1-[3-(butylamino)prop-1-en-2-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 14964967

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol?
The IUPAC name of 2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol (CID 106654912) is 2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol.
What is the SMILES notation for 2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol?
The canonical SMILES for 2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol is CCCNCCC(C)(O)C1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol?
The InChIKey is VGYSOFWTCPHVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-10-14-11-9-13(2,15)12-7-5-4-6-8-12/h7,14-15H,3-6,8-11H2,1-2H3.
What are the key properties of 2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol?
2-(cyclohexen-1-yl)-4-(propylamino)butan-2-ol has a molecular weight of 211.35 g/mol, XLogP of 2.63, 6 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-(propylamino)butan-2-ol is sourced from PubChem (CID 106654912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).