3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile

C18H30N3OP — CID 134184388

IUPAC3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile
SMILESCCCN(CCC)P(OCCC#N)N(CCC)c1ccccc1
InChIInChI=1S/C18H30N3OP/c1-4-14-20(15-5-2)23(22-17-10-13-19)21(16-6-3)18-11-8-7-9-12-18/h7-9,11-12H,4-6,10,14-17H2,1-3H3
InChIKeyYPQCKAAANYIUIS-UHFFFAOYSA-N
MW335.43 g/mol
LogP5.18
Rot. Bonds12

About 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile

3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile (PubChem CID 134184388) has the molecular formula C18H30N3OP and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile
PubChem CID134184388
Molecular FormulaC18H30N3OP
Molecular Weight335.43 g/mol
Exact Mass335.21
IUPAC Name3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile
SMILESCCCN(CCC)P(OCCC#N)N(CCC)c1ccccc1
InChIInChI=1S/C18H30N3OP/c1-4-14-20(15-5-2)23(22-17-10-13-19)21(16-6-3)18-11-8-7-9-12-18/h7-9,11-12H,4-6,10,14-17H2,1-3H3
InChIKeyYPQCKAAANYIUIS-UHFFFAOYSA-N
XLogP5.18
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile (CID 134184388) is 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile is CCCN(CCC)P(OCCC#N)N(CCC)c1ccccc1.
What is the InChIKey of 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile?
The InChIKey is YPQCKAAANYIUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N3OP/c1-4-14-20(15-5-2)23(22-17-10-13-19)21(16-6-3)18-11-8-7-9-12-18/h7-9,11-12H,4-6,10,14-17H2,1-3H3.
What are the key properties of 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile?
3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile has a molecular weight of 335.43 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile is sourced from PubChem (CID 134184388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).