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

C14H18N4O2 — CID 106721326

IUPAC1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cn(Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H18N4O2/c1-2-12(15)7-13-9-17(10-16-13)8-11-5-3-4-6-14(11)18(19)20/h3-6,9-10,12H,2,7-8,15H2,1H3
InChIKeyMXXXKWBITVZDAO-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.12
Rot. Bonds6

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

1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine (PubChem CID 106721326) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
PubChem CID106721326
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cn(Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H18N4O2/c1-2-12(15)7-13-9-17(10-16-13)8-11-5-3-4-6-14(11)18(19)20/h3-6,9-10,12H,2,7-8,15H2,1H3
InChIKeyMXXXKWBITVZDAO-UHFFFAOYSA-N
XLogP2.12
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[1-[(2-fluoro-3-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 107353587
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
1-[1-[(3-methylphenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721438
1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
CID 114048895
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine
CID 66403859
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile
CID 106721249
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine
CID 106721337

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine (CID 106721326) is 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine is CCC(N)Cc1cn(Cc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine?
The InChIKey is MXXXKWBITVZDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-12(15)7-13-9-17(10-16-13)8-11-5-3-4-6-14(11)18(19)20/h3-6,9-10,12H,2,7-8,15H2,1H3.
What are the key properties of 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine?
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine has a molecular weight of 274.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine is sourced from PubChem (CID 106721326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).