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

C13H19ClN4 — CID 87840261

IUPAC4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
SMILESC[n+]1ccn(CCCNc2ccc(N)cc2)c1.[Cl-]
InChIInChI=1S/C13H19N4.ClH/c1-16-9-10-17(11-16)8-2-7-15-13-5-3-12(14)4-6-13;/h3-6,9-11,15H,2,7-8,14H2,1H3;1H/q+1;/p-1
InChIKeyONLSZHNKCZRPCP-UHFFFAOYSA-M
MW266.78 g/mol
LogP-1.60
Rot. Bonds5

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

4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride (PubChem CID 87840261) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride.

Molecular Properties

Compound Name4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
PubChem CID87840261
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
SMILESC[n+]1ccn(CCCNc2ccc(N)cc2)c1.[Cl-]
InChIInChI=1S/C13H19N4.ClH/c1-16-9-10-17(11-16)8-2-7-15-13-5-3-12(14)4-6-13;/h3-6,9-11,15H,2,7-8,14H2,1H3;1H/q+1;/p-1
InChIKeyONLSZHNKCZRPCP-UHFFFAOYSA-M
XLogP-1.60
TPSA46.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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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Related Compounds

2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 135141333
2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840635
1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine
CID 90022369
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one
CID 123154265
3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 18413426
2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 155329457
4-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine
CID 23104821
4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
CID 158797248
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol
CID 158894185

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride?
The IUPAC name of 4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride (CID 87840261) is 4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride.
What is the SMILES notation for 4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride?
The canonical SMILES for 4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride is C[n+]1ccn(CCCNc2ccc(N)cc2)c1.[Cl-].
What is the InChIKey of 4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride?
The InChIKey is ONLSZHNKCZRPCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N4.ClH/c1-16-9-10-17(11-16)8-2-7-15-13-5-3-12(14)4-6-13;/h3-6,9-11,15H,2,7-8,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride?
4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride has a molecular weight of 266.78 g/mol, XLogP of -1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride is sourced from PubChem (CID 87840261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).