2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol

C12H21NO — CID 144805027

IUPAC2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol
SMILESCN(C)CCC(C)(O)C1=CC=CCC1
InChIInChI=1S/C12H21NO/c1-12(14,9-10-13(2)3)11-7-5-4-6-8-11/h4-5,7,14H,6,8-10H2,1-3H3
InChIKeyXQRPJVZQYCHYJJ-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.97
Rot. Bonds4

About 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol

2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol (PubChem CID 144805027) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol
PubChem CID144805027
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol
SMILESCN(C)CCC(C)(O)C1=CC=CCC1
InChIInChI=1S/C12H21NO/c1-12(14,9-10-13(2)3)11-7-5-4-6-8-11/h4-5,7,14H,6,8-10H2,1-3H3
InChIKeyXQRPJVZQYCHYJJ-UHFFFAOYSA-N
XLogP1.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6E)-1-[ethyl(methyl)amino]-6-(1-fluoroethylidene)-3-methylundeca-7,10-dien-3-ol
CID 142816444
(9E)-4-[2-(dimethylamino)ethyl]-10-fluoro-6-methyldodeca-6,9,11-trien-4-ol
CID 143493862
(2E,5E)-4-[3-(dimethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol
CID 19608992
4-[3-(Dimethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol
CID 54533672
(Dimethylaminoethyl)bis(1-cyclohexenyl)-methanol
CID 54563448
(5R,6S)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-benzo[7]annulen-5-ol
CID 70291125
3-(3-Aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol
CID 71096944
(2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol
CID 71096968
4-Cyclohepta-1,4-dien-1-yl-1-hexa-1,3-dien-3-ylpiperidin-4-ol
CID 90902227
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpiperidin-4-ol
CID 134365800
ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-ol
CID 141848831
ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-methylpiperidin-4-ol
CID 141949905

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol (CID 144805027) is 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol is CN(C)CCC(C)(O)C1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol?
The InChIKey is XQRPJVZQYCHYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-12(14,9-10-13(2)3)11-7-5-4-6-8-11/h4-5,7,14H,6,8-10H2,1-3H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol?
2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol has a molecular weight of 195.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 144805027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).