3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile

C9H21N4OP — CID 150895188

IUPAC3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile
SMILESCC(C)NP(=O)(NCCC#N)NC(C)C
InChIInChI=1S/C9H21N4OP/c1-8(2)12-15(14,13-9(3)4)11-7-5-6-10/h8-9H,5,7H2,1-4H3,(H3,11,12,13,14)
InChIKeyKYVORNFOZKIPHS-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.59
Rot. Bonds7

About 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile

3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile (PubChem CID 150895188) has the molecular formula C9H21N4OP and a molecular weight of 232.27 g/mol. Its IUPAC name is 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile.

Molecular Properties

Compound Name3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile
PubChem CID150895188
Molecular FormulaC9H21N4OP
Molecular Weight232.27 g/mol
Exact Mass232.15
IUPAC Name3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile
SMILESCC(C)NP(=O)(NCCC#N)NC(C)C
InChIInChI=1S/C9H21N4OP/c1-8(2)12-15(14,13-9(3)4)11-7-5-6-10/h8-9H,5,7H2,1-4H3,(H3,11,12,13,14)
InChIKeyKYVORNFOZKIPHS-UHFFFAOYSA-N
XLogP1.59
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanoethyl)-3-propan-2-ylurea
CID 60971212
2-(2-cyanoethylamino)propanenitrile
CID 154209614
3-(3-methylbutan-2-ylamino)propanenitrile
CID 43183200
(2S)-2-(2-cyanoethylamino)propanoic acid
CID 54110515
tris(2-cyanoethylamino) phosphate
CID 140969106
(2S)-N-(2-cyanoethyl)-2-(methylamino)propanamide
CID 94522697
3-(2-cyanoethylamino)propanenitrile
CID 160846337
3-(2,2-diethylhydrazinyl)propanenitrile
CID 172788770
3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile
CID 21115448
(2S)-2-(2-cyanoethylamino)-3-methylbutanoic acid
CID 11665476
N-(2-cyanoethyl)-2-ethylhexanamide
CID 62666386
3-(5-methylhexan-2-ylamino)propanenitrile
CID 43183224

Frequently Asked Questions

What is the IUPAC name of 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile?
The IUPAC name of 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile (CID 150895188) is 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile.
What is the SMILES notation for 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile?
The canonical SMILES for 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile is CC(C)NP(=O)(NCCC#N)NC(C)C.
What is the InChIKey of 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile?
The InChIKey is KYVORNFOZKIPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N4OP/c1-8(2)12-15(14,13-9(3)4)11-7-5-6-10/h8-9H,5,7H2,1-4H3,(H3,11,12,13,14).
What are the key properties of 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile?
3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile has a molecular weight of 232.27 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile is sourced from PubChem (CID 150895188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).