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

C16H27N3O2 — CID 63295875

IUPAC1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCc1nccn1C
InChIInChI=1S/C16H27N3O2/c1-13-5-3-4-6-14(13)11-21-12-15(20)9-17-10-16-18-7-8-19(16)2/h3-4,7-8,13-15,17,20H,5-6,9-12H2,1-2H3
InChIKeyZWAGYKYQYZFAFD-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.49
Rot. Bonds8

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

1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol (PubChem CID 63295875) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol
PubChem CID63295875
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCc1nccn1C
InChIInChI=1S/C16H27N3O2/c1-13-5-3-4-6-14(13)11-21-12-15(20)9-17-10-16-18-7-8-19(16)2/h3-4,7-8,13-15,17,20H,5-6,9-12H2,1-2H3
InChIKeyZWAGYKYQYZFAFD-UHFFFAOYSA-N
XLogP1.49
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol?
The IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol (CID 63295875) is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol is CC1CC=CCC1COCC(O)CNCc1nccn1C.
What is the InChIKey of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol?
The InChIKey is ZWAGYKYQYZFAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-13-5-3-4-6-14(13)11-21-12-15(20)9-17-10-16-18-7-8-19(16)2/h3-4,7-8,13-15,17,20H,5-6,9-12H2,1-2H3.
What are the key properties of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol?
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol has a molecular weight of 293.41 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol is sourced from PubChem (CID 63295875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).