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

C16H17BrN2O2 — CID 43094181

IUPAC2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(NC(C)c2ccc(C)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-10-4-7-15(14(17)8-10)18-12(3)13-6-5-11(2)16(9-13)19(20)21/h4-9,12,18H,1-3H3
InChIKeyHHEMDNRPTSRZCJ-UHFFFAOYSA-N
MW349.23 g/mol
LogP5.15
Rot. Bonds4

About 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline

2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline (PubChem CID 43094181) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
PubChem CID43094181
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(NC(C)c2ccc(C)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-10-4-7-15(14(17)8-10)18-12(3)13-6-5-11(2)16(9-13)19(20)21/h4-9,12,18H,1-3H3
InChIKeyHHEMDNRPTSRZCJ-UHFFFAOYSA-N
XLogP5.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.23
LogP ≤ 55.15
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-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830
4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 107619228
4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 79758381
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylaniline
CID 43757717
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107704870
4-[1-(2-bromo-4-methylanilino)ethyl]phenol
CID 43191244
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The IUPAC name of 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline (CID 43094181) is 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline is Cc1ccc(NC(C)c2ccc(C)c([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The InChIKey is HHEMDNRPTSRZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-10-4-7-15(14(17)8-10)18-12(3)13-6-5-11(2)16(9-13)19(20)21/h4-9,12,18H,1-3H3.
What are the key properties of 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline has a molecular weight of 349.23 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43094181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).