N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

C13H15BrN4O2 — CID 103350731

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN4O2/c1-17-5-4-16-13(17)2-3-15-9-10-6-11(14)8-12(7-10)18(19)20/h4-8,15H,2-3,9H2,1H3
InChIKeyJIUQSUPSNLEVFH-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.42
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (PubChem CID 103350731) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
PubChem CID103350731
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN4O2/c1-17-5-4-16-13(17)2-3-15-9-10-6-11(14)8-12(7-10)18(19)20/h4-8,15H,2-3,9H2,1H3
InChIKeyJIUQSUPSNLEVFH-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212034
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 103350923
N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
CID 103351045
2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol
CID 61214585
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 55168277
N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 103350754
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 62099217
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (CID 103350731) is N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is Cn1ccnc1CCNCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The InChIKey is JIUQSUPSNLEVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-17-5-4-16-13(17)2-3-15-9-10-6-11(14)8-12(7-10)18(19)20/h4-8,15H,2-3,9H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine has a molecular weight of 339.19 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is sourced from PubChem (CID 103350731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).