2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol

C15H21NO2 — CID 69274608

IUPAC2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol
SMILESNc1ccc(C(CO)CO)cc1C1=CCCCC1
InChIInChI=1S/C15H21NO2/c16-15-7-6-12(13(9-17)10-18)8-14(15)11-4-2-1-3-5-11/h4,6-8,13,17-18H,1-3,5,9-10,16H2
InChIKeyQXTFZHLBOJLFEB-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.29
Rot. Bonds4

About 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol

2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol (PubChem CID 69274608) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol
PubChem CID69274608
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol
SMILESNc1ccc(C(CO)CO)cc1C1=CCCCC1
InChIInChI=1S/C15H21NO2/c16-15-7-6-12(13(9-17)10-18)8-14(15)11-4-2-1-3-5-11/h4,6-8,13,17-18H,1-3,5,9-10,16H2
InChIKeyQXTFZHLBOJLFEB-UHFFFAOYSA-N
XLogP2.29
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol 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 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol?
The IUPAC name of 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol (CID 69274608) is 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol.
What is the SMILES notation for 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol?
The canonical SMILES for 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol is Nc1ccc(C(CO)CO)cc1C1=CCCCC1.
What is the InChIKey of 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol?
The InChIKey is QXTFZHLBOJLFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c16-15-7-6-12(13(9-17)10-18)8-14(15)11-4-2-1-3-5-11/h4,6-8,13,17-18H,1-3,5,9-10,16H2.
What are the key properties of 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol?
2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol has a molecular weight of 247.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propane-1,3-diol is sourced from PubChem (CID 69274608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).