4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline

C16H17BrN2O2 — CID 107572088

IUPAC4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1cc(NC(C)c2cccc([N+](=O)[O-])c2)cc(C)c1Br
InChIInChI=1S/C16H17BrN2O2/c1-10-7-14(8-11(2)16(10)17)18-12(3)13-5-4-6-15(9-13)19(20)21/h4-9,12,18H,1-3H3
InChIKeyAUJBMPZXHXYEDA-UHFFFAOYSA-N
MW349.23 g/mol
LogP5.15
Rot. Bonds4

About 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline

4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 107572088) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID107572088
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1cc(NC(C)c2cccc([N+](=O)[O-])c2)cc(C)c1Br
InChIInChI=1S/C16H17BrN2O2/c1-10-7-14(8-11(2)16(10)17)18-12(3)13-5-4-6-15(9-13)19(20)21/h4-9,12,18H,1-3H3
InChIKeyAUJBMPZXHXYEDA-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

3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43736577
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226863
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline (CID 107572088) is 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline is Cc1cc(NC(C)c2cccc([N+](=O)[O-])c2)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is AUJBMPZXHXYEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-10-7-14(8-11(2)16(10)17)18-12(3)13-5-4-6-15(9-13)19(20)21/h4-9,12,18H,1-3H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline?
4-bromo-3,5-dimethyl-N-[1-(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 4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 107572088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).