N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine

C23H32NOP — CID 10970672

IUPACN-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine
SMILESCCCCN(C/C=C/P(=O)(c1ccccc1)c1ccccc1)CCCC
InChIInChI=1S/C23H32NOP/c1-3-5-18-24(19-6-4-2)20-13-21-26(25,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-17,21H,3-6,18-20H2,1-2H3/b21-13+
InChIKeyPKEJIWKIMQHIPL-FYJGNVAPSA-N
MW369.49 g/mol
LogP5.42
Rot. Bonds11

About N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine

N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine (PubChem CID 10970672) has the molecular formula C23H32NOP and a molecular weight of 369.49 g/mol. Its IUPAC name is N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine
PubChem CID10970672
Molecular FormulaC23H32NOP
Molecular Weight369.49 g/mol
Exact Mass369.22
IUPAC NameN-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine
SMILESCCCCN(C/C=C/P(=O)(c1ccccc1)c1ccccc1)CCCC
InChIInChI=1S/C23H32NOP/c1-3-5-18-24(19-6-4-2)20-13-21-26(25,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-17,21H,3-6,18-20H2,1-2H3/b21-13+
InChIKeyPKEJIWKIMQHIPL-FYJGNVAPSA-N
XLogP5.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-diphenylphosphoryl-N,N-diethylethenamine
CID 13215077
2-[2-[(dibutylamino)methyl]phenyl]acetic acid
CID 115462548
[but-1-enyl(phenyl)phosphoryl]benzene
CID 177466990
[[(1E,3E)-4-diphenylphosphorylbuta-1,3-dienyl]-phenylphosphoryl]benzene
CID 102152479
(E)-3-[ethoxy(phenyl)phosphoryl]-N,N-dimethylprop-2-en-1-amine
CID 102144029
N,N-dibutyl-1-diphenylphosphorylformamide
CID 15461320
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N-[(4-fluorophenyl)methyl]-N-[(E)-3-phenylprop-2-enyl]butan-1-amine
CID 122547632
N,N-dibutylbutan-1-amine;phenol
CID 172785095
[octa-1,2-dienyl(phenyl)phosphoryl]benzene
CID 25111722
[3,3-dimethylbut-1-enyl(phenyl)phosphoryl]benzene
CID 71360809
N,N-dibutylbutan-1-amine;N,N-dimethylaniline
CID 19354348

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine?
The IUPAC name of N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine (CID 10970672) is N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine is CCCCN(C/C=C/P(=O)(c1ccccc1)c1ccccc1)CCCC.
What is the InChIKey of N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine?
The InChIKey is PKEJIWKIMQHIPL-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H32NOP/c1-3-5-18-24(19-6-4-2)20-13-21-26(25,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-17,21H,3-6,18-20H2,1-2H3/b21-13+.
What are the key properties of N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine?
N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine has a molecular weight of 369.49 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(E)-3-diphenylphosphorylprop-2-enyl]butan-1-amine is sourced from PubChem (CID 10970672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).