4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol

C13H19N3O — CID 115217708

IUPAC4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol
SMILESCN(CCCCO)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H19N3O/c1-16(6-2-3-7-17)9-11-4-5-12-13(8-11)15-10-14-12/h4-5,8,10,17H,2-3,6-7,9H2,1H3,(H,14,15)
InChIKeyWFBRGDJEOHGIEP-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.77
Rot. Bonds6

About 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol

4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol (PubChem CID 115217708) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol.

Molecular Properties

Compound Name4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol
PubChem CID115217708
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol
SMILESCN(CCCCO)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H19N3O/c1-16(6-2-3-7-17)9-11-4-5-12-13(8-11)15-10-14-12/h4-5,8,10,17H,2-3,6-7,9H2,1H3,(H,14,15)
InChIKeyWFBRGDJEOHGIEP-UHFFFAOYSA-N
XLogP1.77
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201335
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
N-(3H-benzimidazol-5-ylmethyl)-N-methylpropan-2-amine
CID 117044066
4-amino-1-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-2-ol
CID 117039239
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
CID 115217706
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212
N-(3H-benzimidazol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165772
2-[3H-benzimidazol-5-yl(methyl)amino]ethanol
CID 115216158
2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol
CID 115224401

Frequently Asked Questions

What is the IUPAC name of 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol?
The IUPAC name of 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol (CID 115217708) is 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol.
What is the SMILES notation for 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol?
The canonical SMILES for 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol is CN(CCCCO)Cc1ccc2nc[nH]c2c1.
What is the InChIKey of 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol?
The InChIKey is WFBRGDJEOHGIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-16(6-2-3-7-17)9-11-4-5-12-13(8-11)15-10-14-12/h4-5,8,10,17H,2-3,6-7,9H2,1H3,(H,14,15).
What are the key properties of 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol?
4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol has a molecular weight of 233.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol is sourced from PubChem (CID 115217708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).