(1-methylimidazol-4-yl)-(propan-2-ylamino)methanol

C8H15N3O — CID 129044247

IUPAC(1-methylimidazol-4-yl)-(propan-2-ylamino)methanol
SMILESCC(C)NC(O)c1cn(C)cn1
InChIInChI=1S/C8H15N3O/c1-6(2)10-8(12)7-4-11(3)5-9-7/h4-6,8,10,12H,1-3H3
InChIKeyNCOXPKXLZXOBGF-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.41
Rot. Bonds3

About (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol

(1-methylimidazol-4-yl)-(propan-2-ylamino)methanol (PubChem CID 129044247) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)-(propan-2-ylamino)methanol
PubChem CID129044247
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name(1-methylimidazol-4-yl)-(propan-2-ylamino)methanol
SMILESCC(C)NC(O)c1cn(C)cn1
InChIInChI=1S/C8H15N3O/c1-6(2)10-8(12)7-4-11(3)5-9-7/h4-6,8,10,12H,1-3H3
InChIKeyNCOXPKXLZXOBGF-UHFFFAOYSA-N
XLogP0.41
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol?
The IUPAC name of (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol (CID 129044247) is (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol.
What is the SMILES notation for (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol?
The canonical SMILES for (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol is CC(C)NC(O)c1cn(C)cn1.
What is the InChIKey of (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol?
The InChIKey is NCOXPKXLZXOBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-6(2)10-8(12)7-4-11(3)5-9-7/h4-6,8,10,12H,1-3H3.
What are the key properties of (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol?
(1-methylimidazol-4-yl)-(propan-2-ylamino)methanol has a molecular weight of 169.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)-(propan-2-ylamino)methanol is sourced from PubChem (CID 129044247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).