3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one

C24H31BrN2O — CID 172956096

IUPAC3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one
SMILESC/C(=N\N(C)C)c1ccccc1.C=CCBr.C=CCCC(=O)c1ccccc1
InChIInChI=1S/C11H12O.C10H14N2.C3H5Br/c1-2-3-9-11(12)10-7-5-4-6-8-10;1-9(11-12(2)3)10-7-5-4-6-8-10;1-2-3-4/h2,4-8H,1,3,9H2;4-8H,1-3H3;2H,1,3H2/b;11-9+;
InChIKeyJANWSDFKESUGCR-XHNJQLCBSA-N
MW443.43 g/mol
LogP6.38
Rot. Bonds7

About 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one

3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one (PubChem CID 172956096) has the molecular formula C24H31BrN2O and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one.

Molecular Properties

Compound Name3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one
PubChem CID172956096
Molecular FormulaC24H31BrN2O
Molecular Weight443.43 g/mol
Exact Mass442.16
IUPAC Name3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one
SMILESC/C(=N\N(C)C)c1ccccc1.C=CCBr.C=CCCC(=O)c1ccccc1
InChIInChI=1S/C11H12O.C10H14N2.C3H5Br/c1-2-3-9-11(12)10-7-5-4-6-8-10;1-9(11-12(2)3)10-7-5-4-6-8-10;1-2-3-4/h2,4-8H,1,3,9H2;4-8H,1-3H3;2H,1,3H2/b;11-9+;
InChIKeyJANWSDFKESUGCR-XHNJQLCBSA-N
XLogP6.38
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-prop-1-en-2-ylphenyl)pent-4-en-1-one
CID 177043900
4-[2-[(4-oxo-4-phenylbutylidene)amino]ethylimino]-1-phenylbutan-1-one
CID 71435376
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
2-(dimethylhydrazinylidene)-1,2-diphenylethanone
CID 73182544
O-methyl N-methyl-N-[(Z)-1-phenylpent-4-enylideneamino]carbamothioate
CID 134889917
N-methyl-N-(3-oxo-3-phenylpropyl)formamide
CID 15311171
N,N-dimethyl-8-oxo-8-phenyloctanamide
CID 58982119
N-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]benzamide
CID 135603698
1-(2-hydroxyphenyl)pent-4-en-1-one
CID 15394978
N-[(Z)-1-[4-[4-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]phenyl]sulfinylphenyl]ethylideneamino]-N-methylmethanamine;ethane
CID 144812540
(3E)-3-(dimethylhydrazinylidene)-3-phenylpropanal;ethane
CID 168921913
N,N-dimethyl-4-oxo-4-(4-phenylphenyl)butanamide
CID 154274689

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one?
The IUPAC name of 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one (CID 172956096) is 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one.
What is the SMILES notation for 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one?
The canonical SMILES for 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one is C/C(=N\N(C)C)c1ccccc1.C=CCBr.C=CCCC(=O)c1ccccc1.
What is the InChIKey of 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one?
The InChIKey is JANWSDFKESUGCR-XHNJQLCBSA-N. The full InChI is InChI=1S/C11H12O.C10H14N2.C3H5Br/c1-2-3-9-11(12)10-7-5-4-6-8-10;1-9(11-12(2)3)10-7-5-4-6-8-10;1-2-3-4/h2,4-8H,1,3,9H2;4-8H,1-3H3;2H,1,3H2/b;11-9+;.
What are the key properties of 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one?
3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one has a molecular weight of 443.43 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;1-phenylpent-4-en-1-one is sourced from PubChem (CID 172956096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).