1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine

C13H20N4 — CID 115199334

IUPAC1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine
SMILESCC(N)CCNCc1ccc2c(c1)ncn2C
InChIInChI=1S/C13H20N4/c1-10(14)5-6-15-8-11-3-4-13-12(7-11)16-9-17(13)2/h3-4,7,9-10,15H,5-6,8,14H2,1-2H3
InChIKeyJNRJIVNVEBWVKI-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.40
Rot. Bonds5

About 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine

1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine (PubChem CID 115199334) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine
PubChem CID115199334
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine
SMILESCC(N)CCNCc1ccc2c(c1)ncn2C
InChIInChI=1S/C13H20N4/c1-10(14)5-6-15-8-11-3-4-13-12(7-11)16-9-17(13)2/h3-4,7,9-10,15H,5-6,8,14H2,1-2H3
InChIKeyJNRJIVNVEBWVKI-UHFFFAOYSA-N
XLogP1.40
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.40
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

4-(1-methylbenzimidazol-5-yl)butan-2-amine
CID 82491785
(2R)-1-(1-methylbenzimidazol-5-yl)propan-2-amine
CID 95404460
2-methyl-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,4-diamine
CID 115202593
4-[(1-methylbenzimidazol-5-yl)methylamino]butan-1-ol
CID 115217622
2-N-[(1-methylbenzimidazol-5-yl)methyl]benzene-1,2-diamine
CID 115124487
methane;(1-methylbenzimidazol-5-yl)methanamine
CID 159204423
2,2-dimethyl-3-[(1-methylbenzimidazol-5-yl)methylamino]propanenitrile
CID 115234056
[2-(1-methylbenzimidazol-5-yl)ethylamino]methanol
CID 115229361
2-(1-methylbenzimidazol-5-yl)ethanamine
CID 82255151
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
[1-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]cyclopropyl]methanol
CID 115243491
(1-methylbenzimidazol-5-yl)methanethiol
CID 83529810

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine?
The IUPAC name of 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine (CID 115199334) is 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine is CC(N)CCNCc1ccc2c(c1)ncn2C.
What is the InChIKey of 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine?
The InChIKey is JNRJIVNVEBWVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-10(14)5-6-15-8-11-3-4-13-12(7-11)16-9-17(13)2/h3-4,7,9-10,15H,5-6,8,14H2,1-2H3.
What are the key properties of 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine?
1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine has a molecular weight of 232.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1-methylbenzimidazol-5-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 115199334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).