4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol

C13H19N3O — CID 115217622

IUPAC4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol
SMILESCn1cnc2cc(CNCCCCO)ccc21
InChIInChI=1S/C13H19N3O/c1-16-10-15-12-8-11(4-5-13(12)16)9-14-6-2-3-7-17/h4-5,8,10,14,17H,2-3,6-7,9H2,1H3
InChIKeyQKXCRDCGSQCGIK-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.44
Rot. Bonds6

About 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol

4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol (PubChem CID 115217622) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol
PubChem CID115217622
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol
SMILESCn1cnc2cc(CNCCCCO)ccc21
InChIInChI=1S/C13H19N3O/c1-16-10-15-12-8-11(4-5-13(12)16)9-14-6-2-3-7-17/h4-5,8,10,14,17H,2-3,6-7,9H2,1H3
InChIKeyQKXCRDCGSQCGIK-UHFFFAOYSA-N
XLogP1.44
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine
CID 115199334
[2-(1-methylbenzimidazol-5-yl)ethylamino]methanol
CID 115229361
[1-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]cyclopropyl]methanol
CID 115243491
2,2-dimethyl-3-[(1-methylbenzimidazol-5-yl)methylamino]propanenitrile
CID 115234056
N-[(1-methylbenzimidazol-5-yl)methyl]-2-sulfanylacetamide
CID 115167209
2-methyl-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,4-diamine
CID 115202593
N-ethyl-N'-[2-(1-methylbenzimidazol-5-yl)ethyl]ethane-1,2-diamine
CID 115206036
2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol
CID 115224269
1-cyano-N-[(1-methylbenzimidazol-5-yl)methyl]formamide
CID 115172225
(2R)-1-(1-methylbenzimidazol-5-yl)propan-2-amine
CID 95404460
2-(1-methylbenzimidazol-5-yl)ethanamine
CID 82255151
5-(2-chloroethyl)-1-methylbenzimidazole
CID 82255547

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol?
The IUPAC name of 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol (CID 115217622) is 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol.
What is the SMILES notation for 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol?
The canonical SMILES for 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol is Cn1cnc2cc(CNCCCCO)ccc21.
What is the InChIKey of 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol?
The InChIKey is QKXCRDCGSQCGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-16-10-15-12-8-11(4-5-13(12)16)9-14-6-2-3-7-17/h4-5,8,10,14,17H,2-3,6-7,9H2,1H3.
What are the key properties of 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol?
4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol has a molecular weight of 233.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol is sourced from PubChem (CID 115217622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).