N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine

C14H13BrN2O2 — CID 61401551

IUPACN-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1cccc(CNCc2ccccc2Br)c1
InChIInChI=1S/C14H13BrN2O2/c15-14-7-2-1-5-12(14)10-16-9-11-4-3-6-13(8-11)17(18)19/h1-8,16H,9-10H2
InChIKeyOJOSVRHZCDNIJC-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.65
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine

N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine (PubChem CID 61401551) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
PubChem CID61401551
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC NameN-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1cccc(CNCc2ccccc2Br)c1
InChIInChI=1S/C14H13BrN2O2/c15-14-7-2-1-5-12(14)10-16-9-11-4-3-6-13(8-11)17(18)19/h1-8,16H,9-10H2
InChIKeyOJOSVRHZCDNIJC-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.65
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-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 66160947
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103581646
N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115982839
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115762160
1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 61402045
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 104791766
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62741635
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60942332

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine (CID 61401551) is N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine is O=[N+]([O-])c1cccc(CNCc2ccccc2Br)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine?
The InChIKey is OJOSVRHZCDNIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-14-7-2-1-5-12(14)10-16-9-11-4-3-6-13(8-11)17(18)19/h1-8,16H,9-10H2.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine?
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine has a molecular weight of 321.17 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine is sourced from PubChem (CID 61401551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).