2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol

C9H17N3O — CID 62998061

IUPAC2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1cncn1C
InChIInChI=1S/C9H17N3O/c1-3-8(6-13)11-5-9-4-10-7-12(9)2/h4,7-8,11,13H,3,5-6H2,1-2H3
InChIKeyYZHDNHUIFTXDRD-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.28
Rot. Bonds5

About 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol

2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol (PubChem CID 62998061) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
PubChem CID62998061
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1cncn1C
InChIInChI=1S/C9H17N3O/c1-3-8(6-13)11-5-9-4-10-7-12(9)2/h4,7-8,11,13H,3,5-6H2,1-2H3
InChIKeyYZHDNHUIFTXDRD-UHFFFAOYSA-N
XLogP0.28
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol?
The IUPAC name of 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol (CID 62998061) is 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol is CCC(CO)NCc1cncn1C.
What is the InChIKey of 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol?
The InChIKey is YZHDNHUIFTXDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-3-8(6-13)11-5-9-4-10-7-12(9)2/h4,7-8,11,13H,3,5-6H2,1-2H3.
What are the key properties of 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol?
2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol has a molecular weight of 183.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol is sourced from PubChem (CID 62998061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).