4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride

C14H21ClN4 — CID 173222689

IUPAC4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride
SMILESCC(Cc1[nH]cc[nH+]1)C(C)Nc1ccc(N)cc1.[Cl-]
InChIInChI=1S/C14H20N4.ClH/c1-10(9-14-16-7-8-17-14)11(2)18-13-5-3-12(15)4-6-13;/h3-8,10-11,18H,9,15H2,1-2H3,(H,16,17);1H
InChIKeyBTWCYIZEHTVDHP-UHFFFAOYSA-N
MW280.80 g/mol
LogP-0.91
Rot. Bonds5

About 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride

4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride (PubChem CID 173222689) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride.

Molecular Properties

Compound Name4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride
PubChem CID173222689
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride
SMILESCC(Cc1[nH]cc[nH+]1)C(C)Nc1ccc(N)cc1.[Cl-]
InChIInChI=1S/C14H20N4.ClH/c1-10(9-14-16-7-8-17-14)11(2)18-13-5-3-12(15)4-6-13;/h3-8,10-11,18H,9,15H2,1-2H3,(H,16,17);1H
InChIKeyBTWCYIZEHTVDHP-UHFFFAOYSA-N
XLogP-0.91
TPSA67.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride?
The IUPAC name of 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride (CID 173222689) is 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride.
What is the SMILES notation for 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride?
The canonical SMILES for 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride is CC(Cc1[nH]cc[nH+]1)C(C)Nc1ccc(N)cc1.[Cl-].
What is the InChIKey of 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride?
The InChIKey is BTWCYIZEHTVDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4.ClH/c1-10(9-14-16-7-8-17-14)11(2)18-13-5-3-12(15)4-6-13;/h3-8,10-11,18H,9,15H2,1-2H3,(H,16,17);1H.
What are the key properties of 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride?
4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride has a molecular weight of 280.80 g/mol, XLogP of -0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride is sourced from PubChem (CID 173222689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).