4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline

C15H14BrClN2O2 — CID 107619228

IUPAC4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2ccc(Br)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrClN2O2/c1-9-3-4-11(7-15(9)19(20)21)10(2)18-12-5-6-13(16)14(17)8-12/h3-8,10,18H,1-2H3
InChIKeyAKHTZAWVBZALQF-UHFFFAOYSA-N
MW369.65 g/mol
LogP5.49
Rot. Bonds4

About 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline

4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline (PubChem CID 107619228) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
PubChem CID107619228
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Name4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2ccc(Br)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrClN2O2/c1-9-3-4-11(7-15(9)19(20)21)10(2)18-12-5-6-13(16)14(17)8-12/h3-8,10,18H,1-2H3
InChIKeyAKHTZAWVBZALQF-UHFFFAOYSA-N
XLogP5.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.65
LogP ≤ 55.49
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-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094181
3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
CID 43718388
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline (CID 107619228) is 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline is Cc1ccc(C(C)Nc2ccc(Br)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The InChIKey is AKHTZAWVBZALQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-9-3-4-11(7-15(9)19(20)21)10(2)18-12-5-6-13(16)14(17)8-12/h3-8,10,18H,1-2H3.
What are the key properties of 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline has a molecular weight of 369.65 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 107619228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).