1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine

C21H25N — CID 142806916

IUPAC1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine
SMILESC/C=C(\C)c1ccccc1/C(CC(C)c1ccccc1)=N/C
InChIInChI=1S/C21H25N/c1-5-16(2)19-13-9-10-14-20(19)21(22-4)15-17(3)18-11-7-6-8-12-18/h5-14,17H,15H2,1-4H3/b16-5+,22-21+
InChIKeyKSUXYMMWCBUCIF-WZNIAECTSA-N
MW291.44 g/mol
LogP5.72
Rot. Bonds5

About 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine

1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine (PubChem CID 142806916) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine.

Molecular Properties

Compound Name1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine
PubChem CID142806916
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine
SMILESC/C=C(\C)c1ccccc1/C(CC(C)c1ccccc1)=N/C
InChIInChI=1S/C21H25N/c1-5-16(2)19-13-9-10-14-20(19)21(22-4)15-17(3)18-11-7-6-8-12-18/h5-14,17H,15H2,1-4H3/b16-5+,22-21+
InChIKeyKSUXYMMWCBUCIF-WZNIAECTSA-N
XLogP5.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-methyl-C-(2-phenylpropyl)carbonimidoyl]phenol
CID 155745969
2-[(3S)-3-phenylbutanoyl]benzoic acid
CID 58351071
3-(3,4-dimethylphenyl)-N-methyl-1-(4-methylnaphthalen-1-yl)butan-1-imine
CID 153334393
(1Z)-N-hydroxy-3-phenylbutanimidoyl chloride
CID 106892063
1-(2-but-2-en-2-ylphenyl)ethylidenetungsten
CID 161267219
(3S)-3-phenylbutanoate
CID 6950118
[(2R)-1-phenylpropan-2-yl]benzene
CID 11138041
1,4-bis(2-phenylpropyl)benzene
CID 19376086
ethane;(2S)-2-phenylpropan-1-ol
CID 142206535
ethane;(2R)-2-phenylpropan-1-ol
CID 160644449
cumene;N'-methylethanimidamide
CID 142863724
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine?
The IUPAC name of 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine (CID 142806916) is 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine.
What is the SMILES notation for 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine?
The canonical SMILES for 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine is C/C=C(\C)c1ccccc1/C(CC(C)c1ccccc1)=N/C.
What is the InChIKey of 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine?
The InChIKey is KSUXYMMWCBUCIF-WZNIAECTSA-N. The full InChI is InChI=1S/C21H25N/c1-5-16(2)19-13-9-10-14-20(19)21(22-4)15-17(3)18-11-7-6-8-12-18/h5-14,17H,15H2,1-4H3/b16-5+,22-21+.
What are the key properties of 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine?
1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine has a molecular weight of 291.44 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-but-2-en-2-yl]phenyl]-N-methyl-3-phenylbutan-1-imine is sourced from PubChem (CID 142806916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).