2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol

C17H21N3O — CID 126834126

IUPAC2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol
SMILESCC#CCC(CO)NCc1cnc(C)n1-c1ccccc1
InChIInChI=1S/C17H21N3O/c1-3-4-8-15(13-21)19-12-17-11-18-14(2)20(17)16-9-6-5-7-10-16/h5-7,9-11,15,19,21H,8,12-13H2,1-2H3
InChIKeyLKCYTLBNZCGYCC-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.04
Rot. Bonds6

About 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol

2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol (PubChem CID 126834126) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol.

Molecular Properties

Compound Name2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol
PubChem CID126834126
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol
SMILESCC#CCC(CO)NCc1cnc(C)n1-c1ccccc1
InChIInChI=1S/C17H21N3O/c1-3-4-8-15(13-21)19-12-17-11-18-14(2)20(17)16-9-6-5-7-10-16/h5-7,9-11,15,19,21H,8,12-13H2,1-2H3
InChIKeyLKCYTLBNZCGYCC-UHFFFAOYSA-N
XLogP2.04
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol?
The IUPAC name of 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol (CID 126834126) is 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol.
What is the SMILES notation for 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol?
The canonical SMILES for 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol is CC#CCC(CO)NCc1cnc(C)n1-c1ccccc1.
What is the InChIKey of 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol?
The InChIKey is LKCYTLBNZCGYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-4-8-15(13-21)19-12-17-11-18-14(2)20(17)16-9-6-5-7-10-16/h5-7,9-11,15,19,21H,8,12-13H2,1-2H3.
What are the key properties of 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol?
2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol has a molecular weight of 283.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]hex-4-yn-1-ol is sourced from PubChem (CID 126834126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).