(4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone

C23H28BrNO — CID 19883674

IUPAC(4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone
SMILESC=CCCNCCCCCCc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H28BrNO/c1-2-3-17-25-18-7-5-4-6-8-19-9-11-20(12-10-19)23(26)21-13-15-22(24)16-14-21/h2,9-16,25H,1,3-8,17-18H2
InChIKeyMMOCQVYDNKXYQY-UHFFFAOYSA-N
MW414.39 g/mol
LogP5.95
Rot. Bonds12

About (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone

(4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone (PubChem CID 19883674) has the molecular formula C23H28BrNO and a molecular weight of 414.39 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone
PubChem CID19883674
Molecular FormulaC23H28BrNO
Molecular Weight414.39 g/mol
Exact Mass413.14
IUPAC Name(4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone
SMILESC=CCCNCCCCCCc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H28BrNO/c1-2-3-17-25-18-7-5-4-6-8-19-9-11-20(12-10-19)23(26)21-13-15-22(24)16-14-21/h2,9-16,25H,1,3-8,17-18H2
InChIKeyMMOCQVYDNKXYQY-UHFFFAOYSA-N
XLogP5.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-hex-5-enylbenzoate
CID 15527474
1-[2-(4-bromophenyl)ethyl]-3-ethenylurea
CID 108909361
N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide
CID 141050431
4-(4-bromophenyl)-N-hydroxybutanamide
CID 139305557
magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane
CID 160707778
4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide
CID 118607477
4-tetradec-13-enylphenol
CID 157380665
(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
CID 44570860
1-[4-[3-(4-bromophenyl)propyl]phenyl]propan-1-one
CID 4244816
N-(2-but-3-enoxyethyl)-4-phenylbutan-1-amine
CID 114184074
5-(4-bromophenyl)-N-(2-phenylethyl)pentanamide
CID 55752390
5-(4-bromophenyl)-N'-methylpentanehydrazide
CID 116846599

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone (CID 19883674) is (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone is C=CCCNCCCCCCc1ccc(C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone?
The InChIKey is MMOCQVYDNKXYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO/c1-2-3-17-25-18-7-5-4-6-8-19-9-11-20(12-10-19)23(26)21-13-15-22(24)16-14-21/h2,9-16,25H,1,3-8,17-18H2.
What are the key properties of (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone?
(4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone has a molecular weight of 414.39 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone is sourced from PubChem (CID 19883674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).