N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

C13H15BrN4O2 — CID 61212034

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN4O2/c1-17-7-6-16-13(17)4-5-15-9-10-2-3-11(14)12(8-10)18(19)20/h2-3,6-8,15H,4-5,9H2,1H3
InChIKeyHDPNRCTZEHYLJB-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.42
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (PubChem CID 61212034) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
PubChem CID61212034
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN4O2/c1-17-7-6-16-13(17)4-5-15-9-10-2-3-11(14)12(8-10)18(19)20/h2-3,6-8,15H,4-5,9H2,1H3
InChIKeyHDPNRCTZEHYLJB-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

1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 55168277
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 103350731
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol
CID 61214585
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (CID 61212034) is N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is Cn1ccnc1CCNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The InChIKey is HDPNRCTZEHYLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-17-7-6-16-13(17)4-5-15-9-10-2-3-11(14)12(8-10)18(19)20/h2-3,6-8,15H,4-5,9H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
N-[(4-bromo-3-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-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is sourced from PubChem (CID 61212034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).