3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol

C12H21NO — CID 126517364

IUPAC3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)CC1=CCCC=C1
InChIInChI=1S/C12H21NO/c1-10(2)13-12(9-14)8-11-6-4-3-5-7-11/h4,6-7,10,12-14H,3,5,8-9H2,1-2H3
InChIKeyVNSFOWQVIHYRLH-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.01
Rot. Bonds5

About 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol

3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol (PubChem CID 126517364) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol
PubChem CID126517364
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)CC1=CCCC=C1
InChIInChI=1S/C12H21NO/c1-10(2)13-12(9-14)8-11-6-4-3-5-7-11/h4,6-7,10,12-14H,3,5,8-9H2,1-2H3
InChIKeyVNSFOWQVIHYRLH-UHFFFAOYSA-N
XLogP2.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-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

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol (CID 126517364) is 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol is CC(C)NC(CO)CC1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is VNSFOWQVIHYRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)13-12(9-14)8-11-6-4-3-5-7-11/h4,6-7,10,12-14H,3,5,8-9H2,1-2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol?
3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 195.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 126517364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).