4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline

C16H16BrN — CID 150387945

IUPAC4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline
SMILESC[C@@H](/C=C/c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN/c1-13(7-8-14-5-3-2-4-6-14)18-16-11-9-15(17)10-12-16/h2-13,18H,1H3/b8-7+/t13-/m0/s1
InChIKeyHBCBCDBXZVMHTH-GWJCSSMESA-N
MW302.22 g/mol
LogP4.96
Rot. Bonds4

About 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline

4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline (PubChem CID 150387945) has the molecular formula C16H16BrN and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline
PubChem CID150387945
Molecular FormulaC16H16BrN
Molecular Weight302.22 g/mol
Exact Mass301.05
IUPAC Name4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline
SMILESC[C@@H](/C=C/c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN/c1-13(7-8-14-5-3-2-4-6-14)18-16-11-9-15(17)10-12-16/h2-13,18H,1H3/b8-7+/t13-/m0/s1
InChIKeyHBCBCDBXZVMHTH-GWJCSSMESA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline
CID 177450662
(E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile
CID 10990618
1-bromo-4-(3-phenylbut-1-enyl)benzene
CID 162347455
1-bromo-4-[(E)-3,3-diphenylprop-1-enyl]benzene
CID 132851009
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid
CID 67161057
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
triphenyl-[(E)-2-phenylethenyl]phosphanium
CID 6332815
N-[(E,1R)-1,3-diphenylprop-2-enyl]-4-methoxyaniline
CID 102394661
[(E)-4,4-difluoro-3-methylbut-1-enyl]benzene
CID 132509961
1-bromo-4-[(Z)-3-[(Z)-3-(4-bromophenyl)-1-phenylprop-2-enyl]sulfanyl-3-phenylprop-1-enyl]benzene
CID 86588944
N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347756

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline?
The IUPAC name of 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline (CID 150387945) is 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline.
What is the SMILES notation for 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline?
The canonical SMILES for 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline is C[C@@H](/C=C/c1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline?
The InChIKey is HBCBCDBXZVMHTH-GWJCSSMESA-N. The full InChI is InChI=1S/C16H16BrN/c1-13(7-8-14-5-3-2-4-6-14)18-16-11-9-15(17)10-12-16/h2-13,18H,1H3/b8-7+/t13-/m0/s1.
What are the key properties of 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline?
4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline has a molecular weight of 302.22 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline is sourced from PubChem (CID 150387945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).