1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine

C14H22N4 — CID 115203627

IUPAC1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine
SMILESCc1nc2cc(NCCCC(C)N)ccc2n1C
InChIInChI=1S/C14H22N4/c1-10(15)5-4-8-16-12-6-7-14-13(9-12)17-11(2)18(14)3/h6-7,9-10,16H,4-5,8,15H2,1-3H3
InChIKeyXTNCFLFCWHUBIF-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.42
Rot. Bonds5

About 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine

1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine (PubChem CID 115203627) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine
PubChem CID115203627
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine
SMILESCc1nc2cc(NCCCC(C)N)ccc2n1C
InChIInChI=1S/C14H22N4/c1-10(15)5-4-8-16-12-6-7-14-13(9-12)17-11(2)18(14)3/h6-7,9-10,16H,4-5,8,15H2,1-3H3
InChIKeyXTNCFLFCWHUBIF-UHFFFAOYSA-N
XLogP2.42
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine?
The IUPAC name of 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine (CID 115203627) is 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine.
What is the SMILES notation for 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine?
The canonical SMILES for 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine is Cc1nc2cc(NCCCC(C)N)ccc2n1C.
What is the InChIKey of 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine?
The InChIKey is XTNCFLFCWHUBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-10(15)5-4-8-16-12-6-7-14-13(9-12)17-11(2)18(14)3/h6-7,9-10,16H,4-5,8,15H2,1-3H3.
What are the key properties of 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine?
1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine has a molecular weight of 246.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,2-dimethylbenzimidazol-5-yl)pentane-1,4-diamine is sourced from PubChem (CID 115203627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).