2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline

C13H15BrN4O2 — CID 66129353

IUPAC2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN4O2/c1-2-5-17-9-15-7-11(17)8-16-13-4-3-10(18(19)20)6-12(13)14/h3-4,6-7,9,16H,2,5,8H2,1H3
InChIKeyLSHLLYVBMACTOJ-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.58
Rot. Bonds6

About 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline

2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline (PubChem CID 66129353) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
PubChem CID66129353
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN4O2/c1-2-5-17-9-15-7-11(17)8-16-13-4-3-10(18(19)20)6-12(13)14/h3-4,6-7,9,16H,2,5,8H2,1H3
InChIKeyLSHLLYVBMACTOJ-UHFFFAOYSA-N
XLogP3.58
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.58
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

2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132333
2,4-dibromo-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66130335
2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555390
2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
CID 66135647
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66131177
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
2,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132507
2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133332004
2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133445565

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline (CID 66129353) is 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline is CCCn1cncc1CNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
The InChIKey is LSHLLYVBMACTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-2-5-17-9-15-7-11(17)8-16-13-4-3-10(18(19)20)6-12(13)14/h3-4,6-7,9,16H,2,5,8H2,1H3.
What are the key properties of 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline has a molecular weight of 339.19 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66129353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).