5-bromo-2-methyl-N-(3-phenylpropyl)aniline

C16H18BrN — CID 43729393

IUPAC5-bromo-2-methyl-N-(3-phenylpropyl)aniline
SMILESCc1ccc(Br)cc1NCCCc1ccccc1
InChIInChI=1S/C16H18BrN/c1-13-9-10-15(17)12-16(13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3
InChIKeyWFNDAKKZLCKEPJ-UHFFFAOYSA-N
MW304.23 g/mol
LogP4.80
Rot. Bonds5

About 5-bromo-2-methyl-N-(3-phenylpropyl)aniline

5-bromo-2-methyl-N-(3-phenylpropyl)aniline (PubChem CID 43729393) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-(3-phenylpropyl)aniline
PubChem CID43729393
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC Name5-bromo-2-methyl-N-(3-phenylpropyl)aniline
SMILESCc1ccc(Br)cc1NCCCc1ccccc1
InChIInChI=1S/C16H18BrN/c1-13-9-10-15(17)12-16(13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3
InChIKeyWFNDAKKZLCKEPJ-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-(4-phenylbutyl)aniline
CID 114333158
4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline
CID 60792367
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
4-methyl-3-(4-phenylbutylamino)benzonitrile
CID 114333314
1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
CID 124748997
4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899421
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
2-fluoro-5-methyl-N-(3-phenylpropyl)aniline
CID 28877675
2-bromo-N-(4-phenylbutyl)aniline
CID 114333139
5-bromo-N-(2-methoxyethyl)-2-methylaniline
CID 43806040
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-(3-phenylpropyl)aniline?
The IUPAC name of 5-bromo-2-methyl-N-(3-phenylpropyl)aniline (CID 43729393) is 5-bromo-2-methyl-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-(3-phenylpropyl)aniline?
The canonical SMILES for 5-bromo-2-methyl-N-(3-phenylpropyl)aniline is Cc1ccc(Br)cc1NCCCc1ccccc1.
What is the InChIKey of 5-bromo-2-methyl-N-(3-phenylpropyl)aniline?
The InChIKey is WFNDAKKZLCKEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN/c1-13-9-10-15(17)12-16(13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3.
What are the key properties of 5-bromo-2-methyl-N-(3-phenylpropyl)aniline?
5-bromo-2-methyl-N-(3-phenylpropyl)aniline has a molecular weight of 304.23 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 43729393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).