4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol

C12H21NO2 — CID 170317618

IUPAC4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol
SMILESCCCCNC[C@H](O)C1C=CC(O)=CC1
InChIInChI=1S/C12H21NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4,6-7,10,12-15H,2-3,5,8-9H2,1H3/t10?,12-/m0/s1
InChIKeyOPSIOLVBEYLRKI-KFJBMODSSA-N
MW211.30 g/mol
LogP1.75
Rot. Bonds6

About 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol

4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol (PubChem CID 170317618) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol
PubChem CID170317618
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol
SMILESCCCCNC[C@H](O)C1C=CC(O)=CC1
InChIInChI=1S/C12H21NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4,6-7,10,12-15H,2-3,5,8-9H2,1H3/t10?,12-/m0/s1
InChIKeyOPSIOLVBEYLRKI-KFJBMODSSA-N
XLogP1.75
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-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 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol (CID 170317618) is 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol is CCCCNC[C@H](O)C1C=CC(O)=CC1.
What is the InChIKey of 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol?
The InChIKey is OPSIOLVBEYLRKI-KFJBMODSSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4,6-7,10,12-15H,2-3,5,8-9H2,1H3/t10?,12-/m0/s1.
What are the key properties of 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol?
4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol has a molecular weight of 211.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 170317618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).