3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline

C15H15BrN2O2 — CID 107582439

IUPAC3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1cc(Br)cc(NC(C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15BrN2O2/c1-10-6-13(16)9-14(7-10)17-11(2)12-4-3-5-15(8-12)18(19)20/h3-9,11,17H,1-2H3
InChIKeyVPGSSJZQBXRGIT-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.84
Rot. Bonds4

About 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline

3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 107582439) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID107582439
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1cc(Br)cc(NC(C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15BrN2O2/c1-10-6-13(16)9-14(7-10)17-11(2)12-4-3-5-15(8-12)18(19)20/h3-9,11,17H,1-2H3
InChIKeyVPGSSJZQBXRGIT-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
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

4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43736577
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
CID 138041672
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline (CID 107582439) is 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline is Cc1cc(Br)cc(NC(C)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is VPGSSJZQBXRGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-6-13(16)9-14(7-10)17-11(2)12-4-3-5-15(8-12)18(19)20/h3-9,11,17H,1-2H3.
What are the key properties of 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline has a molecular weight of 335.20 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 107582439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).