4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline

C15H15BrN2O2 — CID 107571686

IUPAC4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
SMILESCc1cc(NCc2cccc([N+](=O)[O-])c2)cc(C)c1Br
InChIInChI=1S/C15H15BrN2O2/c1-10-6-13(7-11(2)15(10)16)17-9-12-4-3-5-14(8-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyQQJKBWFTKNUQMI-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.59
Rot. Bonds4

About 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline

4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 107571686) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
PubChem CID107571686
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
SMILESCc1cc(NCc2cccc([N+](=O)[O-])c2)cc(C)c1Br
InChIInChI=1S/C15H15BrN2O2/c1-10-6-13(7-11(2)15(10)16)17-9-12-4-3-5-14(8-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyQQJKBWFTKNUQMI-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.59
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

2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
CID 107573669
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
N-benzyl-4-bromo-3,5-dimethylaniline
CID 107572244
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline (CID 107571686) is 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline is Cc1cc(NCc2cccc([N+](=O)[O-])c2)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is QQJKBWFTKNUQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-6-13(7-11(2)15(10)16)17-9-12-4-3-5-14(8-12)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 335.20 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107571686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).