3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile

C9H18ClN2OP — CID 2735848

IUPAC3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile
SMILESCC(C)N(C(C)C)P(=O)(Cl)CCC#N
InChIInChI=1S/C9H18ClN2OP/c1-8(2)12(9(3)4)14(10,13)7-5-6-11/h8-9H,5,7H2,1-4H3
InChIKeyJTMGWXAUNOAHCY-UHFFFAOYSA-N
MW236.68 g/mol
LogP3.45
Rot. Bonds5

About 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile

3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile (PubChem CID 2735848) has the molecular formula C9H18ClN2OP and a molecular weight of 236.68 g/mol. Its IUPAC name is 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile
PubChem CID2735848
Molecular FormulaC9H18ClN2OP
Molecular Weight236.68 g/mol
Exact Mass236.08
IUPAC Name3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile
SMILESCC(C)N(C(C)C)P(=O)(Cl)CCC#N
InChIInChI=1S/C9H18ClN2OP/c1-8(2)12(9(3)4)14(10,13)7-5-6-11/h8-9H,5,7H2,1-4H3
InChIKeyJTMGWXAUNOAHCY-UHFFFAOYSA-N
XLogP3.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile?
The IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile (CID 2735848) is 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile.
What is the SMILES notation for 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile?
The canonical SMILES for 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile is CC(C)N(C(C)C)P(=O)(Cl)CCC#N.
What is the InChIKey of 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile?
The InChIKey is JTMGWXAUNOAHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN2OP/c1-8(2)12(9(3)4)14(10,13)7-5-6-11/h8-9H,5,7H2,1-4H3.
What are the key properties of 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile?
3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile has a molecular weight of 236.68 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-[di(propan-2-yl)amino]phosphoryl]propanenitrile is sourced from PubChem (CID 2735848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).