4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal

C27H44N2O — CID 177199366

IUPAC4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal
SMILESC=CCCc1ccc(NC)cc1.CC.CC.CC.[H]/N=C(\CC=O)c1ccc(C)cc1
InChIInChI=1S/C11H15N.C10H11NO.3C2H6/c1-3-4-5-10-6-8-11(12-2)9-7-10;1-8-2-4-9(5-3-8)10(11)6-7-12;3*1-2/h3,6-9,12H,1,4-5H2,2H3;2-5,7,11H,6H2,1H3;3*1-2H3/b;11-10+;;;
InChIKeySGXZANAQMZQNPM-FVVSZCLXSA-N
MW412.66 g/mol
LogP7.88
Rot. Bonds7

About 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal

4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal (PubChem CID 177199366) has the molecular formula C27H44N2O and a molecular weight of 412.66 g/mol. Its IUPAC name is 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal.

Molecular Properties

Compound Name4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal
PubChem CID177199366
Molecular FormulaC27H44N2O
Molecular Weight412.66 g/mol
Exact Mass412.35
IUPAC Name4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal
SMILESC=CCCc1ccc(NC)cc1.CC.CC.CC.[H]/N=C(\CC=O)c1ccc(C)cc1
InChIInChI=1S/C11H15N.C10H11NO.3C2H6/c1-3-4-5-10-6-8-11(12-2)9-7-10;1-8-2-4-9(5-3-8)10(11)6-7-12;3*1-2/h3,6-9,12H,1,4-5H2,2H3;2-5,7,11H,6H2,1H3;3*1-2H3/b;11-10+;;;
InChIKeySGXZANAQMZQNPM-FVVSZCLXSA-N
XLogP7.88
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal?
The IUPAC name of 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal (CID 177199366) is 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal.
What is the SMILES notation for 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal?
The canonical SMILES for 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal is C=CCCc1ccc(NC)cc1.CC.CC.CC.[H]/N=C(\CC=O)c1ccc(C)cc1.
What is the InChIKey of 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal?
The InChIKey is SGXZANAQMZQNPM-FVVSZCLXSA-N. The full InChI is InChI=1S/C11H15N.C10H11NO.3C2H6/c1-3-4-5-10-6-8-11(12-2)9-7-10;1-8-2-4-9(5-3-8)10(11)6-7-12;3*1-2/h3,6-9,12H,1,4-5H2,2H3;2-5,7,11H,6H2,1H3;3*1-2H3/b;11-10+;;;.
What are the key properties of 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal?
4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal has a molecular weight of 412.66 g/mol, XLogP of 7.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-N-methylaniline;ethane;3-imino-3-(4-methylphenyl)propanal is sourced from PubChem (CID 177199366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).