3-bromo-4-methyl-N-(4-phenylbutyl)aniline

C17H20BrN — CID 114333358

IUPAC3-bromo-4-methyl-N-(4-phenylbutyl)aniline
SMILESCc1ccc(NCCCCc2ccccc2)cc1Br
InChIInChI=1S/C17H20BrN/c1-14-10-11-16(13-17(14)18)19-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,19H,5-6,9,12H2,1H3
InChIKeyPCUCXNAKSMEJSB-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.19
Rot. Bonds6

About 3-bromo-4-methyl-N-(4-phenylbutyl)aniline

3-bromo-4-methyl-N-(4-phenylbutyl)aniline (PubChem CID 114333358) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(4-phenylbutyl)aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(4-phenylbutyl)aniline
PubChem CID114333358
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name3-bromo-4-methyl-N-(4-phenylbutyl)aniline
SMILESCc1ccc(NCCCCc2ccccc2)cc1Br
InChIInChI=1S/C17H20BrN/c1-14-10-11-16(13-17(14)18)19-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,19H,5-6,9,12H2,1H3
InChIKeyPCUCXNAKSMEJSB-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.19
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-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
3-fluoro-5-methyl-N-(4-phenylbutyl)aniline
CID 114333431
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
N-(4-phenylbutyl)naphthalen-2-amine
CID 114333200
3-ethyl-N-(4-phenylbutyl)aniline
CID 114333153
4-tert-butyl-N-(4-phenylbutyl)aniline
CID 114333099
5-(3-bromo-4-methylanilino)pentanenitrile
CID 63334116
3-bromo-4-nitro-N-(3-phenylpropyl)aniline
CID 82862052
2-bromo-N-(4-phenylbutyl)aniline
CID 114333139
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
2,5-dimethyl-N-(4-phenylbutyl)aniline
CID 114333158
5-bromo-2-methyl-N-(3-phenylpropyl)aniline
CID 43729393

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(4-phenylbutyl)aniline?
The IUPAC name of 3-bromo-4-methyl-N-(4-phenylbutyl)aniline (CID 114333358) is 3-bromo-4-methyl-N-(4-phenylbutyl)aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-(4-phenylbutyl)aniline?
The canonical SMILES for 3-bromo-4-methyl-N-(4-phenylbutyl)aniline is Cc1ccc(NCCCCc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(4-phenylbutyl)aniline?
The InChIKey is PCUCXNAKSMEJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-14-10-11-16(13-17(14)18)19-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,19H,5-6,9,12H2,1H3.
What are the key properties of 3-bromo-4-methyl-N-(4-phenylbutyl)aniline?
3-bromo-4-methyl-N-(4-phenylbutyl)aniline has a molecular weight of 318.26 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(4-phenylbutyl)aniline is sourced from PubChem (CID 114333358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).