N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine

C15H14BrClN2O2 — CID 83232262

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCc1ccc(Cl)c(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14BrClN2O2/c1-10(12-3-2-4-13(8-12)19(20)21)18-9-11-5-6-15(17)14(16)7-11/h2-8,10,18H,9H2,1H3
InChIKeyRPLSJHYYJGXUHI-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.86
Rot. Bonds5

About N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine

N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 83232262) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
PubChem CID83232262
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCc1ccc(Cl)c(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14BrClN2O2/c1-10(12-3-2-4-13(8-12)19(20)21)18-9-11-5-6-15(17)14(16)7-11/h2-8,10,18H,9H2,1H3
InChIKeyRPLSJHYYJGXUHI-UHFFFAOYSA-N
XLogP4.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 43079998
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60942332
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
(1S)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 83230594
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 83230349
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82887406

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine (CID 83232262) is N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine is CC(NCc1ccc(Cl)c(Br)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is RPLSJHYYJGXUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-10(12-3-2-4-13(8-12)19(20)21)18-9-11-5-6-15(17)14(16)7-11/h2-8,10,18H,9H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 369.65 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 83232262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).