4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine

C12H17N4+ — CID 173286354

IUPAC4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine
SMILESC[n+]1cc[nH]c1CCc1ccc(N)cc1N
InChIInChI=1S/C12H16N4/c1-16-7-6-15-12(16)5-3-9-2-4-10(13)8-11(9)14/h2,4,6-8H,3,5,13-14H2,1H3/p+1
InChIKeyHVFXVBVAIAYJHN-UHFFFAOYSA-O
MW217.30 g/mol
LogP0.79
Rot. Bonds3

About 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine

4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine (PubChem CID 173286354) has the molecular formula C12H17N4+ and a molecular weight of 217.30 g/mol. Its IUPAC name is 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine
PubChem CID173286354
Molecular FormulaC12H17N4+
Molecular Weight217.30 g/mol
Exact Mass217.14
IUPAC Name4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine
SMILESC[n+]1cc[nH]c1CCc1ccc(N)cc1N
InChIInChI=1S/C12H16N4/c1-16-7-6-15-12(16)5-3-9-2-4-10(13)8-11(9)14/h2,4,6-8H,3,5,13-14H2,1H3/p+1
InChIKeyHVFXVBVAIAYJHN-UHFFFAOYSA-O
XLogP0.79
TPSA71.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
CID 158797248
4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 58608980
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
4-(2-phenylethyl)benzene-1,3-diamine;dihydrochloride
CID 68567088
3-(2,4-diaminophenyl)propane-1-thiol
CID 57273820
3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride
CID 142708658
4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine
CID 150262109
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
4-[(E)-hex-4-enyl]benzene-1,3-diamine
CID 173339882
O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride
CID 88646827
CID 90333372
CID 90333372
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
CID 66847310

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine (CID 173286354) is 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine is C[n+]1cc[nH]c1CCc1ccc(N)cc1N.
What is the InChIKey of 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine?
The InChIKey is HVFXVBVAIAYJHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4/c1-16-7-6-15-12(16)5-3-9-2-4-10(13)8-11(9)14/h2,4,6-8H,3,5,13-14H2,1H3/p+1.
What are the key properties of 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine?
4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine has a molecular weight of 217.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 173286354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).