2-bromo-N-(4-phenylbutyl)aniline

C16H18BrN — CID 114333139

IUPAC2-bromo-N-(4-phenylbutyl)aniline
SMILESBrc1ccccc1NCCCCc1ccccc1
InChIInChI=1S/C16H18BrN/c17-15-11-4-5-12-16(15)18-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,18H,6-7,10,13H2
InChIKeyWIPBJEVURUHQCQ-UHFFFAOYSA-N
MW304.23 g/mol
LogP4.88
Rot. Bonds6

About 2-bromo-N-(4-phenylbutyl)aniline

2-bromo-N-(4-phenylbutyl)aniline (PubChem CID 114333139) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is 2-bromo-N-(4-phenylbutyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(4-phenylbutyl)aniline
PubChem CID114333139
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC Name2-bromo-N-(4-phenylbutyl)aniline
SMILESBrc1ccccc1NCCCCc1ccccc1
InChIInChI=1S/C16H18BrN/c17-15-11-4-5-12-16(15)18-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,18H,6-7,10,13H2
InChIKeyWIPBJEVURUHQCQ-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 54.88
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

3-bromo-N-(3-phenylpropyl)pyridin-4-amine
CID 104776830
5-(2-bromoanilino)pentanoic acid
CID 28972032
2-bromo-N-(3-fluoropropyl)aniline
CID 81105386
2,3-dichloro-N-(4-phenylbutyl)aniline
CID 114333166
4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875803
2-bromo-N-(4-methoxybutyl)aniline
CID 115735649
3-bromo-2-methyl-N-(2-phenylethyl)aniline
CID 107629722
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
2-(1-chloroethyl)-N-(4-phenylbutyl)aniline
CID 114334693
2-(difluoromethoxy)-N-(4-phenylbutyl)aniline
CID 114333183
2,5-dimethyl-N-(4-phenylbutyl)aniline
CID 114333158
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-phenylbutyl)aniline?
The IUPAC name of 2-bromo-N-(4-phenylbutyl)aniline (CID 114333139) is 2-bromo-N-(4-phenylbutyl)aniline.
What is the SMILES notation for 2-bromo-N-(4-phenylbutyl)aniline?
The canonical SMILES for 2-bromo-N-(4-phenylbutyl)aniline is Brc1ccccc1NCCCCc1ccccc1.
What is the InChIKey of 2-bromo-N-(4-phenylbutyl)aniline?
The InChIKey is WIPBJEVURUHQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN/c17-15-11-4-5-12-16(15)18-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,18H,6-7,10,13H2.
What are the key properties of 2-bromo-N-(4-phenylbutyl)aniline?
2-bromo-N-(4-phenylbutyl)aniline has a molecular weight of 304.23 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-phenylbutyl)aniline is sourced from PubChem (CID 114333139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).