1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol

C14H27NO3 — CID 60634582

IUPAC1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC(O)CNCC(O)COCC1CC=CCC1C
InChIInChI=1S/C14H27NO3/c1-11-5-3-4-6-13(11)9-18-10-14(17)8-15-7-12(2)16/h3-4,11-17H,5-10H2,1-2H3
InChIKeyXBWZIQMCSHEGKP-UHFFFAOYSA-N
MW257.37 g/mol
LogP0.94
Rot. Bonds8

About 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol

1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (PubChem CID 60634582) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
PubChem CID60634582
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC(O)CNCC(O)COCC1CC=CCC1C
InChIInChI=1S/C14H27NO3/c1-11-5-3-4-6-13(11)9-18-10-14(17)8-15-7-12(2)16/h3-4,11-17H,5-10H2,1-2H3
InChIKeyXBWZIQMCSHEGKP-UHFFFAOYSA-N
XLogP0.94
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-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 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The IUPAC name of 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (CID 60634582) is 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.
What is the SMILES notation for 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The canonical SMILES for 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is CC(O)CNCC(O)COCC1CC=CCC1C.
What is the InChIKey of 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The InChIKey is XBWZIQMCSHEGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11-5-3-4-6-13(11)9-18-10-14(17)8-15-7-12(2)16/h3-4,11-17H,5-10H2,1-2H3.
What are the key properties of 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol has a molecular weight of 257.37 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is sourced from PubChem (CID 60634582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).