4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine

C13H18N4 — CID 173222747

IUPAC4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine
SMILESCCC(Cc1ncc[nH]1)Nc1ccc(N)cc1
InChIInChI=1S/C13H18N4/c1-2-11(9-13-15-7-8-16-13)17-12-5-3-10(14)4-6-12/h3-8,11,17H,2,9,14H2,1H3,(H,15,16)
InChIKeyTWJGSJDWEOFAKS-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.43
Rot. Bonds5

About 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine

4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine (PubChem CID 173222747) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine
PubChem CID173222747
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine
SMILESCCC(Cc1ncc[nH]1)Nc1ccc(N)cc1
InChIInChI=1S/C13H18N4/c1-2-11(9-13-15-7-8-16-13)17-12-5-3-10(14)4-6-12/h3-8,11,17H,2,9,14H2,1H3,(H,15,16)
InChIKeyTWJGSJDWEOFAKS-UHFFFAOYSA-N
XLogP2.43
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-(1H-imidazol-2-yl)butan-2-yl]-2-methylbenzene-1,4-diamine
CID 173222609
N-ethyl-1-(1H-imidazol-2-yl)-3-methylbutan-2-amine
CID 43493340
1-(1H-imidazol-2-yl)-N-methylundecan-2-amine
CID 65450081
2-(2-methylpropyl)-1H-imidazole;dihydrochloride
CID 170357804
N-ethyl-1-(1H-imidazol-2-yl)octan-2-amine
CID 114752420
2-(2-bromopropyl)-1H-imidazole
CID 61096377
4-N-[4-(1H-imidazol-3-ium-2-yl)-3-methylbutan-2-yl]benzene-1,4-diamine chloride
CID 173222689
2-(1H-imidazol-2-yl)-N-methyl-1-(1H-pyrazol-5-yl)ethanamine
CID 82239716
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
1-(1H-imidazol-2-yl)propan-2-ylcarbamic acid
CID 68743487
N-ethyl-1-(1H-imidazol-2-yl)-4-methyl-3-phenylhexan-2-amine
CID 43493378
bis(2-ethyl-1H-imidazole);hydrate
CID 70001211

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine (CID 173222747) is 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine is CCC(Cc1ncc[nH]1)Nc1ccc(N)cc1.
What is the InChIKey of 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine?
The InChIKey is TWJGSJDWEOFAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-2-11(9-13-15-7-8-16-13)17-12-5-3-10(14)4-6-12/h3-8,11,17H,2,9,14H2,1H3,(H,15,16).
What are the key properties of 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine?
4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine has a molecular weight of 230.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(1H-imidazol-2-yl)butan-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 173222747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).