4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline

C16H18BrNO — CID 107573411

IUPAC4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline
SMILESCc1cc(NCCOc2ccccc2)cc(C)c1Br
InChIInChI=1S/C16H18BrNO/c1-12-10-14(11-13(2)16(12)17)18-8-9-19-15-6-4-3-5-7-15/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyQZDDHNMHANEYBY-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.56
Rot. Bonds5

About 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline

4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline (PubChem CID 107573411) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline
PubChem CID107573411
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline
SMILESCc1cc(NCCOc2ccccc2)cc(C)c1Br
InChIInChI=1S/C16H18BrNO/c1-12-10-14(11-13(2)16(12)17)18-8-9-19-15-6-4-3-5-7-15/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyQZDDHNMHANEYBY-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-(4-phenoxybutyl)aniline
CID 82096327
2-methyl-4-(2-phenoxyethylamino)benzaldehyde
CID 154188112
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
4-fluoro-2-methyl-N-(2-phenoxyethyl)aniline
CID 54939816
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
CID 63488959
4-methoxy-N-(2-phenoxyethyl)aniline
CID 39347663
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
N-benzyl-4-bromo-3,5-dimethylaniline
CID 107572244
4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline
CID 107573608

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline (CID 107573411) is 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline is Cc1cc(NCCOc2ccccc2)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline?
The InChIKey is QZDDHNMHANEYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-12-10-14(11-13(2)16(12)17)18-8-9-19-15-6-4-3-5-7-15/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline?
4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline has a molecular weight of 320.23 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 107573411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).