N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine

C15H14BrClN2O2 — CID 114381150

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCCc1ccc(Cl)cc1
InChIInChI=1S/C15H14BrClN2O2/c16-13-4-3-12(15(9-13)19(20)21)10-18-8-7-11-1-5-14(17)6-2-11/h1-6,9,18H,7-8,10H2
InChIKeyNTLQLQNPQSCWAK-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.34
Rot. Bonds6

About N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine

N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine (PubChem CID 114381150) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
PubChem CID114381150
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCCc1ccc(Cl)cc1
InChIInChI=1S/C15H14BrClN2O2/c16-13-4-3-12(15(9-13)19(20)21)10-18-8-7-11-1-5-14(17)6-2-11/h1-6,9,18H,7-8,10H2
InChIKeyNTLQLQNPQSCWAK-UHFFFAOYSA-N
XLogP4.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-2-nitrophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 62101565
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114380977
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine (CID 114381150) is N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine is O=[N+]([O-])c1cc(Br)ccc1CNCCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine?
The InChIKey is NTLQLQNPQSCWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c16-13-4-3-12(15(9-13)19(20)21)10-18-8-7-11-1-5-14(17)6-2-11/h1-6,9,18H,7-8,10H2.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine?
N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine has a molecular weight of 369.65 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 114381150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).