1-amino-2-cyclohexa-1,3-dien-1-ylethanol

C8H13NO — CID 118984000

IUPAC1-amino-2-cyclohexa-1,3-dien-1-ylethanol
SMILESNC(O)CC1=CC=CCC1
InChIInChI=1S/C8H13NO/c9-8(10)6-7-4-2-1-3-5-7/h1-2,4,8,10H,3,5-6,9H2
InChIKeyDXTCQKUDATZNHU-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.93
Rot. Bonds2

About 1-amino-2-cyclohexa-1,3-dien-1-ylethanol

1-amino-2-cyclohexa-1,3-dien-1-ylethanol (PubChem CID 118984000) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-amino-2-cyclohexa-1,3-dien-1-ylethanol.

Molecular Properties

Compound Name1-amino-2-cyclohexa-1,3-dien-1-ylethanol
PubChem CID118984000
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-amino-2-cyclohexa-1,3-dien-1-ylethanol
SMILESNC(O)CC1=CC=CCC1
InChIInChI=1S/C8H13NO/c9-8(10)6-7-4-2-1-3-5-7/h1-2,4,8,10H,3,5-6,9H2
InChIKeyDXTCQKUDATZNHU-UHFFFAOYSA-N
XLogP0.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-amino-2-cyclohexa-1,3-dien-1-ylethanol 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 1-amino-2-cyclohexa-1,3-dien-1-ylethanol?
The IUPAC name of 1-amino-2-cyclohexa-1,3-dien-1-ylethanol (CID 118984000) is 1-amino-2-cyclohexa-1,3-dien-1-ylethanol.
What is the SMILES notation for 1-amino-2-cyclohexa-1,3-dien-1-ylethanol?
The canonical SMILES for 1-amino-2-cyclohexa-1,3-dien-1-ylethanol is NC(O)CC1=CC=CCC1.
What is the InChIKey of 1-amino-2-cyclohexa-1,3-dien-1-ylethanol?
The InChIKey is DXTCQKUDATZNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c9-8(10)6-7-4-2-1-3-5-7/h1-2,4,8,10H,3,5-6,9H2.
What are the key properties of 1-amino-2-cyclohexa-1,3-dien-1-ylethanol?
1-amino-2-cyclohexa-1,3-dien-1-ylethanol has a molecular weight of 139.20 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-cyclohexa-1,3-dien-1-ylethanol is sourced from PubChem (CID 118984000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).