N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline

C14H13BrN2O2 — CID 56641657

IUPACN-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cccc([N+](=O)[O-])c2Br)cc1
InChIInChI=1S/C14H13BrN2O2/c1-10-5-7-12(8-6-10)16-9-11-3-2-4-13(14(11)15)17(18)19/h2-8,16H,9H2,1H3
InChIKeyYXDRVTWCIUCSNT-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.28
Rot. Bonds4

About N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline

N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline (PubChem CID 56641657) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
PubChem CID56641657
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC NameN-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cccc([N+](=O)[O-])c2Br)cc1
InChIInChI=1S/C14H13BrN2O2/c1-10-5-7-12(8-6-10)16-9-11-3-2-4-13(14(11)15)17(18)19/h2-8,16H,9H2,1H3
InChIKeyYXDRVTWCIUCSNT-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-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 106189932
3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509001
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43509010
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline (CID 56641657) is N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline is Cc1ccc(NCc2cccc([N+](=O)[O-])c2Br)cc1.
What is the InChIKey of N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is YXDRVTWCIUCSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-10-5-7-12(8-6-10)16-9-11-3-2-4-13(14(11)15)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline?
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline 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 N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 56641657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).