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

C14H12BrClN2O2 — CID 103581646

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1cccc(CNCc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C14H12BrClN2O2/c15-13-5-4-11(7-14(13)16)9-17-8-10-2-1-3-12(6-10)18(19)20/h1-7,17H,8-9H2
InChIKeyARPIWRCLGFVCFL-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.30
Rot. Bonds5

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

N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine (PubChem CID 103581646) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
PubChem CID103581646
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1cccc(CNCc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C14H12BrClN2O2/c15-13-5-4-11(7-14(13)16)9-17-8-10-2-1-3-12(6-10)18(19)20/h1-7,17H,8-9H2
InChIKeyARPIWRCLGFVCFL-UHFFFAOYSA-N
XLogP4.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.30
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-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 66160947
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115762160
N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115982839
1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
CID 78916588
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 62505763
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine (CID 103581646) is N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine is O=[N+]([O-])c1cccc(CNCc2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine?
The InChIKey is ARPIWRCLGFVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c15-13-5-4-11(7-14(13)16)9-17-8-10-2-1-3-12(6-10)18(19)20/h1-7,17H,8-9H2.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine?
N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine has a molecular weight of 355.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine is sourced from PubChem (CID 103581646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).