1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine

C14H18BrN — CID 101202887

IUPAC1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine
SMILESC=CCC(NC(C)C=C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN/c1-4-6-14(16-11(3)5-2)12-7-9-13(15)10-8-12/h4-5,7-11,14,16H,1-2,6H2,3H3
InChIKeyDFRFYBCTPUOZQV-UHFFFAOYSA-N
MW280.21 g/mol
LogP4.23
Rot. Bonds6

About 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine

1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine (PubChem CID 101202887) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine
PubChem CID101202887
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC Name1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine
SMILESC=CCC(NC(C)C=C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN/c1-4-6-14(16-11(3)5-2)12-7-9-13(15)10-8-12/h4-5,7-11,14,16H,1-2,6H2,3H3
InChIKeyDFRFYBCTPUOZQV-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-N-butylbut-3-en-1-amine
CID 177091582
N-[1-(4-chlorophenyl)but-3-enyl]pent-4-en-2-amine
CID 102574540
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301
1-bromo-4-but-3-en-2-ylbenzene
CID 575789
1-bromo-4-[(2R)-but-3-en-2-yl]benzene
CID 11241287
N-ethyl-1-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 61380125
N-(1-cyclopropylethyl)-1-pyridin-4-ylbut-3-en-1-amine
CID 115677074
(2R)-2-(4-bromophenyl)-2-(prop-2-enylamino)ethanol
CID 135338076
N-[1-(4-bromophenyl)propyl]-3-methylpentan-2-amine
CID 43692297
N-[1-(4-bromophenyl)propyl]formamide
CID 64990442
4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile
CID 101219836
(2S)-1-methoxy-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-3-methylbutan-2-amine
CID 101042667

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine?
The IUPAC name of 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine (CID 101202887) is 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine is C=CCC(NC(C)C=C)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine?
The InChIKey is DFRFYBCTPUOZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN/c1-4-6-14(16-11(3)5-2)12-7-9-13(15)10-8-12/h4-5,7-11,14,16H,1-2,6H2,3H3.
What are the key properties of 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine?
1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine has a molecular weight of 280.21 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine is sourced from PubChem (CID 101202887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).