N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine

C14H31N2O3P — CID 15273496

IUPACN-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine
SMILESCCC/C=N/NC(CCC)P(=O)(OCCC)OCCC
InChIInChI=1S/C14H31N2O3P/c1-5-9-11-15-16-14(10-6-2)20(17,18-12-7-3)19-13-8-4/h11,14,16H,5-10,12-13H2,1-4H3/b15-11+
InChIKeyWDKJBJBLMJCYFJ-RVDMUPIBSA-N
MW306.39 g/mol
LogP4.53
Rot. Bonds13

About N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine

N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine (PubChem CID 15273496) has the molecular formula C14H31N2O3P and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine.

Molecular Properties

Compound NameN-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine
PubChem CID15273496
Molecular FormulaC14H31N2O3P
Molecular Weight306.39 g/mol
Exact Mass306.21
IUPAC NameN-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine
SMILESCCC/C=N/NC(CCC)P(=O)(OCCC)OCCC
InChIInChI=1S/C14H31N2O3P/c1-5-9-11-15-16-14(10-6-2)20(17,18-12-7-3)19-13-8-4/h11,14,16H,5-10,12-13H2,1-4H3/b15-11+
InChIKeyWDKJBJBLMJCYFJ-RVDMUPIBSA-N
XLogP4.53
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-dipropoxyphosphoryl-N-methylethanamine
CID 71444705
1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea
CID 57119236
1-[fluoro(propan-2-yl)phosphoryl]oxypropane
CID 581249
[octan-4-yloxy(propoxy)phosphoryl]benzene
CID 91723301
N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine
CID 71367631
2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane
CID 66524256
1-[[methoxy(propan-2-yl)phosphoryl]oxy-propan-2-ylphosphoryl]oxypropane
CID 586976
1-[methyl(propoxy)phosphoryl]oxypropane
CID 566276
1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343
ethyl 2-(1-dimethoxyphosphorylbutylcarbamoylamino)acetate
CID 174312194
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
1-[hydroxy-[(Z)-icos-16-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062842

Frequently Asked Questions

What is the IUPAC name of N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine?
The IUPAC name of N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine (CID 15273496) is N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine.
What is the SMILES notation for N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine?
The canonical SMILES for N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine is CCC/C=N/NC(CCC)P(=O)(OCCC)OCCC.
What is the InChIKey of N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine?
The InChIKey is WDKJBJBLMJCYFJ-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H31N2O3P/c1-5-9-11-15-16-14(10-6-2)20(17,18-12-7-3)19-13-8-4/h11,14,16H,5-10,12-13H2,1-4H3/b15-11+.
What are the key properties of N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine?
N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine has a molecular weight of 306.39 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine is sourced from PubChem (CID 15273496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).