2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride

C14H21ClN4 — CID 87840635

IUPAC2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
SMILESCc1cc(N)ccc1NCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C14H21N4.ClH/c1-12-10-13(15)4-5-14(12)16-6-3-7-18-9-8-17(2)11-18;/h4-5,8-11,16H,3,6-7,15H2,1-2H3;1H/q+1;/p-1
InChIKeyUPYDJGUUEBZAJH-UHFFFAOYSA-M
MW280.80 g/mol
LogP-1.29
Rot. Bonds5

About 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride

2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride (PubChem CID 87840635) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride.

Molecular Properties

Compound Name2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
PubChem CID87840635
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
SMILESCc1cc(N)ccc1NCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C14H21N4.ClH/c1-12-10-13(15)4-5-14(12)16-6-3-7-18-9-8-17(2)11-18;/h4-5,8-11,16H,3,6-7,15H2,1-2H3;1H/q+1;/p-1
InChIKeyUPYDJGUUEBZAJH-UHFFFAOYSA-M
XLogP-1.29
TPSA46.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride?
The IUPAC name of 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride (CID 87840635) is 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride.
What is the SMILES notation for 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride?
The canonical SMILES for 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride is Cc1cc(N)ccc1NCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride?
The InChIKey is UPYDJGUUEBZAJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N4.ClH/c1-12-10-13(15)4-5-14(12)16-6-3-7-18-9-8-17(2)11-18;/h4-5,8-11,16H,3,6-7,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride?
2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride has a molecular weight of 280.80 g/mol, XLogP of -1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride is sourced from PubChem (CID 87840635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).