N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine

C13H20N4 — CID 115201335

IUPACN'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H20N4/c1-17(7-3-2-6-14)9-11-4-5-12-13(8-11)16-10-15-12/h4-5,8,10H,2-3,6-7,9,14H2,1H3,(H,15,16)
InChIKeyAUVLCLXYGJOURW-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.73
Rot. Bonds6

About N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine

N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine (PubChem CID 115201335) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine
PubChem CID115201335
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC NameN'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H20N4/c1-17(7-3-2-6-14)9-11-4-5-12-13(8-11)16-10-15-12/h4-5,8,10H,2-3,6-7,9,14H2,1H3,(H,15,16)
InChIKeyAUVLCLXYGJOURW-UHFFFAOYSA-N
XLogP1.73
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.73
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

4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol
CID 115217708
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
10-(3H-benzimidazol-5-yl)decan-1-amine
CID 150986948
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
4-amino-1-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-2-ol
CID 117039239
N'-(3H-benzimidazol-5-ylmethyl)-N'-ethylethane-1,2-diamine
CID 103102145
4-amino-N-[2-(3H-benzimidazol-5-yl)ethyl]-N-methylbutanamide
CID 115155498
2-N-(3H-benzimidazol-5-ylmethyl)-2-N-methylpropane-1,2-diamine
CID 117040046
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
N-(3H-benzimidazol-5-ylmethyl)-N-methylpropan-2-amine
CID 117044066
3-N-[2-(3H-benzimidazol-5-yl)ethyl]-3-N-methylpropane-1,2,3-triamine
CID 115120132

Frequently Asked Questions

What is the IUPAC name of N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine (CID 115201335) is N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine is CN(CCCCN)Cc1ccc2nc[nH]c2c1.
What is the InChIKey of N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine?
The InChIKey is AUVLCLXYGJOURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-17(7-3-2-6-14)9-11-4-5-12-13(8-11)16-10-15-12/h4-5,8,10H,2-3,6-7,9,14H2,1H3,(H,15,16).
What are the key properties of N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine?
N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine has a molecular weight of 232.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 115201335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).