3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile

C25H49N2OP — CID 91391346

IUPAC3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile
SMILESCC=CCCCCCCCCCCCCCOP(CCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C25H49N2OP/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-29(23-20-21-26)27(24(2)3)25(4)5/h6-7,24-25H,8-20,22-23H2,1-5H3
InChIKeyMJTBAHADKNIKLR-UHFFFAOYSA-N
MW424.65 g/mol
LogP8.60
Rot. Bonds20

About 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile

3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile (PubChem CID 91391346) has the molecular formula C25H49N2OP and a molecular weight of 424.65 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile
PubChem CID91391346
Molecular FormulaC25H49N2OP
Molecular Weight424.65 g/mol
Exact Mass424.36
IUPAC Name3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile
SMILESCC=CCCCCCCCCCCCCCOP(CCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C25H49N2OP/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-29(23-20-21-26)27(24(2)3)25(4)5/h6-7,24-25H,8-20,22-23H2,1-5H3
InChIKeyMJTBAHADKNIKLR-UHFFFAOYSA-N
XLogP8.60
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-tridec-11-enenitrile
CID 101282243
(6E,9E,12E)-tetradeca-6,9,12-trienenitrile
CID 101282565
3-[[(E)-non-7-enyl]amino]propanenitrile
CID 101282852
3-[[di(propan-2-yl)amino]-[1-(1-methoxyethoxy)ethoxy]phosphanyl]propanenitrile
CID 87149823
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
CID 166590703
(4E,6E,11E)-trideca-4,6,11-trienenitrile
CID 101282428
icosa-2,10,18-triene
CID 74063823
hentriaconta-2,10,29-triene
CID 150025785
bis(dodeca-2,10-diene);methane
CID 159815244
6-[di(propan-2-yl)amino]hex-5-enenitrile
CID 87406009
3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 89433338

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile (CID 91391346) is 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile is CC=CCCCCCCCCCCCCCOP(CCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile?
The InChIKey is MJTBAHADKNIKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N2OP/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-29(23-20-21-26)27(24(2)3)25(4)5/h6-7,24-25H,8-20,22-23H2,1-5H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile?
3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile has a molecular weight of 424.65 g/mol, XLogP of 8.60, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-hexadec-14-enoxyphosphanyl]propanenitrile is sourced from PubChem (CID 91391346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).