N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline

C18H20BrN — CID 132500995

IUPACN-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline
SMILESCC(C)=CCC(Nc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN/c1-14(2)8-13-18(15-9-11-16(19)12-10-15)20-17-6-4-3-5-7-17/h3-12,18,20H,13H2,1-2H3
InChIKeyIMWPIZIDWQLCLU-UHFFFAOYSA-N
MW330.27 g/mol
LogP5.96
Rot. Bonds5

About N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline

N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline (PubChem CID 132500995) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline
PubChem CID132500995
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC NameN-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline
SMILESCC(C)=CCC(Nc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN/c1-14(2)8-13-18(15-9-11-16(19)12-10-15)20-17-6-4-3-5-7-17/h3-12,18,20H,13H2,1-2H3
InChIKeyIMWPIZIDWQLCLU-UHFFFAOYSA-N
XLogP5.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.27
LogP ≤ 55.96
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

CID 110640
CID 110640
CID 74443
CID 74443
CID 52934003
CID 52934003
CID 961575
CID 961575
CID 263002
CID 263002
CID 285423
CID 285423
CID 478545
CID 478545
CID 24825423
CID 24825423
CID 9965096
CID 9965096
CID 11735980
CID 11735980
CID 11576518
CID 11576518
CID 305297
CID 305297

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline?
The IUPAC name of N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline (CID 132500995) is N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline.
What is the SMILES notation for N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline?
The canonical SMILES for N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline is CC(C)=CCC(Nc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline?
The InChIKey is IMWPIZIDWQLCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-14(2)8-13-18(15-9-11-16(19)12-10-15)20-17-6-4-3-5-7-17/h3-12,18,20H,13H2,1-2H3.
What are the key properties of N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline?
N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline has a molecular weight of 330.27 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-4-methylpent-3-enyl]aniline is sourced from PubChem (CID 132500995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).