4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline

C17H18BrNO — CID 139240301

IUPAC4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccc(Br)cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H18BrNO/c1-3-4-17(13-5-11-16(20-2)12-6-13)19-15-9-7-14(18)8-10-15/h3,5-12,17,19H,1,4H2,2H3
InChIKeyVCMXQKSZLJKHHN-UHFFFAOYSA-N
MW332.24 g/mol
LogP5.19
Rot. Bonds6

About 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline

4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline (PubChem CID 139240301) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
PubChem CID139240301
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccc(Br)cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H18BrNO/c1-3-4-17(13-5-11-16(20-2)12-6-13)19-15-9-7-14(18)8-10-15/h3,5-12,17,19H,1,4H2,2H3
InChIKeyVCMXQKSZLJKHHN-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.24
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 11471240
1-(4-bromophenyl)-N-(4-methoxyphenyl)ethane-1,2-diamine
CID 65385796
1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 11255568
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
CID 102291890
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
1-[1-(4-methoxyphenyl)but-3-enyl]-2-phenylhydrazine
CID 11471172
1-methoxy-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 10912530
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
(2S)-1-methoxy-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-3-methylbutan-2-amine
CID 101042667
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline?
The IUPAC name of 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline (CID 139240301) is 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline.
What is the SMILES notation for 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline?
The canonical SMILES for 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline is C=CCC(Nc1ccc(Br)cc1)c1ccc(OC)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline?
The InChIKey is VCMXQKSZLJKHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-3-4-17(13-5-11-16(20-2)12-6-13)19-15-9-7-14(18)8-10-15/h3,5-12,17,19H,1,4H2,2H3.
What are the key properties of 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline?
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline has a molecular weight of 332.24 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline is sourced from PubChem (CID 139240301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).