4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine

C13H19N4+ — CID 158797248

IUPAC4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
SMILESC[n+]1ccn(CCCc2ccc(N)cc2N)c1
InChIInChI=1S/C13H19N4/c1-16-7-8-17(10-16)6-2-3-11-4-5-12(14)9-13(11)15/h4-5,7-10H,2-3,6,14-15H2,1H3/q+1
InChIKeyVXDULSITLDGCAR-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.11
Rot. Bonds4

About 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine

4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine (PubChem CID 158797248) has the molecular formula C13H19N4+ and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
PubChem CID158797248
Molecular FormulaC13H19N4+
Molecular Weight231.32 g/mol
Exact Mass231.16
IUPAC Name4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
SMILESC[n+]1ccn(CCCc2ccc(N)cc2N)c1
InChIInChI=1S/C13H19N4/c1-16-7-8-17(10-16)6-2-3-11-4-5-12(14)9-13(11)15/h4-5,7-10H,2-3,6,14-15H2,1H3/q+1
InChIKeyVXDULSITLDGCAR-UHFFFAOYSA-N
XLogP1.11
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine?
The IUPAC name of 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine (CID 158797248) is 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine.
What is the SMILES notation for 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine?
The canonical SMILES for 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine is C[n+]1ccn(CCCc2ccc(N)cc2N)c1.
What is the InChIKey of 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine?
The InChIKey is VXDULSITLDGCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4/c1-16-7-8-17(10-16)6-2-3-11-4-5-12(14)9-13(11)15/h4-5,7-10H,2-3,6,14-15H2,1H3/q+1.
What are the key properties of 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine?
4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine has a molecular weight of 231.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine is sourced from PubChem (CID 158797248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).