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

C13H25NO3 — CID 60633623

IUPAC1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCCO
InChIInChI=1S/C13H25NO3/c1-11-4-2-3-5-12(11)9-17-10-13(16)8-14-6-7-15/h2-3,11-16H,4-10H2,1H3
InChIKeyQHBXDGCLIMBWKY-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.55
Rot. Bonds8

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

1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (PubChem CID 60633623) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
PubChem CID60633623
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCCO
InChIInChI=1S/C13H25NO3/c1-11-4-2-3-5-12(11)9-17-10-13(16)8-14-6-7-15/h2-3,11-16H,4-10H2,1H3
InChIKeyQHBXDGCLIMBWKY-UHFFFAOYSA-N
XLogP0.55
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The IUPAC name of 1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (CID 60633623) is 1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The canonical SMILES for 1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is CC1CC=CCC1COCC(O)CNCCO.
What is the InChIKey of 1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The InChIKey is QHBXDGCLIMBWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-11-4-2-3-5-12(11)9-17-10-13(16)8-14-6-7-15/h2-3,11-16H,4-10H2,1H3.
What are the key properties of 1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol has a molecular weight of 243.35 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is sourced from PubChem (CID 60633623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).