3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine

C23H53N4OP — CID 170630587

IUPAC3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine
SMILESCC.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC(C)NC(C)C
InChIInChI=1S/C15H32N3OP.C6H15N.C2H6/c1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;1-5(2)7-6(3)4;1-2/h12-15H,9,11H2,1-8H3;5-7H,1-4H3;1-2H3
InChIKeyMNMMNQYQJJJSJT-UHFFFAOYSA-N
MW432.68 g/mol
LogP6.80
Rot. Bonds11

About 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine

3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine (PubChem CID 170630587) has the molecular formula C23H53N4OP and a molecular weight of 432.68 g/mol. Its IUPAC name is 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine
PubChem CID170630587
Molecular FormulaC23H53N4OP
Molecular Weight432.68 g/mol
Exact Mass432.40
IUPAC Name3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine
SMILESCC.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC(C)NC(C)C
InChIInChI=1S/C15H32N3OP.C6H15N.C2H6/c1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;1-5(2)7-6(3)4;1-2/h12-15H,9,11H2,1-8H3;5-7H,1-4H3;1-2H3
InChIKeyMNMMNQYQJJJSJT-UHFFFAOYSA-N
XLogP6.80
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.68
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

acetylene;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;ethane
CID 170710647
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
3-bis(propan-2-ylamino)phosphanyloxypropanenitrile
CID 10013594
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-(phosphanyloxymethoxy)propanenitrile;N-propan-2-ylpropan-2-amine
CID 88516613
N-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,4-dimethylpentan-2-yl]formamide
CID 170287950
[[chloro(2-cyanoethoxy)phosphanyl]oxy-[di(propan-2-yl)amino]phosphanyl] bis(2-cyanoethyl) phosphite
CID 11844850
3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane
CID 170645688

Frequently Asked Questions

What is the IUPAC name of 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine?
The IUPAC name of 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine (CID 170630587) is 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine is CC.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC(C)NC(C)C.
What is the InChIKey of 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine?
The InChIKey is MNMMNQYQJJJSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N3OP.C6H15N.C2H6/c1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;1-5(2)7-6(3)4;1-2/h12-15H,9,11H2,1-8H3;5-7H,1-4H3;1-2H3.
What are the key properties of 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine?
3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine has a molecular weight of 432.68 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 170630587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).