1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol

C16H27N3O — CID 86799427

IUPAC1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCC1=CCCC(C)C1CNCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C16H27N3O/c1-12-6-5-7-13(2)15(12)9-17-11-16(3,20)14-8-18-19(4)10-14/h6,8,10,13,15,17,20H,5,7,9,11H2,1-4H3
InChIKeyLYYZQOAPWOXVOH-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.21
Rot. Bonds5

About 1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol

1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol (PubChem CID 86799427) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
PubChem CID86799427
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCC1=CCCC(C)C1CNCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C16H27N3O/c1-12-6-5-7-13(2)15(12)9-17-11-16(3,20)14-8-18-19(4)10-14/h6,8,10,13,15,17,20H,5,7,9,11H2,1-4H3
InChIKeyLYYZQOAPWOXVOH-UHFFFAOYSA-N
XLogP2.21
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The IUPAC name of 1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol (CID 86799427) is 1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol.
What is the SMILES notation for 1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The canonical SMILES for 1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol is CC1=CCCC(C)C1CNCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The InChIKey is LYYZQOAPWOXVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12-6-5-7-13(2)15(12)9-17-11-16(3,20)14-8-18-19(4)10-14/h6,8,10,13,15,17,20H,5,7,9,11H2,1-4H3.
What are the key properties of 1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol is sourced from PubChem (CID 86799427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).