2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine

C14H18N4O2 — CID 65232926

IUPAC2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2cccc([N+](=O)[O-])c2)c(C)[nH]1
InChIInChI=1S/C14H18N4O2/c1-3-10(8-15)14-16-9(2)13(17-14)11-5-4-6-12(7-11)18(19)20/h4-7,10H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyCCDJZKGAKDNOTM-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.75
Rot. Bonds5

About 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine

2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine (PubChem CID 65232926) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine
PubChem CID65232926
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2cccc([N+](=O)[O-])c2)c(C)[nH]1
InChIInChI=1S/C14H18N4O2/c1-3-10(8-15)14-16-9(2)13(17-14)11-5-4-6-12(7-11)18(19)20/h4-7,10H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyCCDJZKGAKDNOTM-UHFFFAOYSA-N
XLogP2.75
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]cyclopropanamine
CID 60841957
1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 61336848
trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol
CID 124726680
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
5-methyl-4-(3-nitrophenyl)pyrimidin-2-amine
CID 10331419
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
[5-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanamine
CID 39199238
5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80974718
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
CID 82453456
2-chloro-6-ethyl-4-(3-nitrophenyl)pyridine
CID 13402562

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine?
The IUPAC name of 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine (CID 65232926) is 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine.
What is the SMILES notation for 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine?
The canonical SMILES for 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine is CCC(CN)c1nc(-c2cccc([N+](=O)[O-])c2)c(C)[nH]1.
What is the InChIKey of 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine?
The InChIKey is CCDJZKGAKDNOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-10(8-15)14-16-9(2)13(17-14)11-5-4-6-12(7-11)18(19)20/h4-7,10H,3,8,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine?
2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine has a molecular weight of 274.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine is sourced from PubChem (CID 65232926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).