3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline

C14H13BrN2O2 — CID 43509001

IUPAC3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1c(CNc2cccc(Br)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O2/c1-10-11(4-2-7-14(10)17(18)19)9-16-13-6-3-5-12(15)8-13/h2-8,16H,9H2,1H3
InChIKeyJIYWEXDSPRAJGU-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.28
Rot. Bonds4

About 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline

3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline (PubChem CID 43509001) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
PubChem CID43509001
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1c(CNc2cccc(Br)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O2/c1-10-11(4-2-7-14(10)17(18)19)9-16-13-6-3-5-12(15)8-13/h2-8,16H,9H2,1H3
InChIKeyJIYWEXDSPRAJGU-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.28
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-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
3-iodo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509056
N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline
CID 43509053
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43509010
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-(3-bromophenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 9102349
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline (CID 43509001) is 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline is Cc1c(CNc2cccc(Br)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline?
The InChIKey is JIYWEXDSPRAJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-10-11(4-2-7-14(10)17(18)19)9-16-13-6-3-5-12(15)8-13/h2-8,16H,9H2,1H3.
What are the key properties of 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline?
3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline has a molecular weight of 321.17 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43509001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).