3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile

C13H29N2O2P — CID 87184817

IUPAC3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
SMILESCC(C)N(C(C)C)P(O)(O)(CCC#N)C(C)(C)C
InChIInChI=1S/C13H29N2O2P/c1-11(2)15(12(3)4)18(16,17,10-8-9-14)13(5,6)7/h11-12,16-17H,8,10H2,1-7H3
InChIKeyINQALXTZLVEXSQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.10
Rot. Bonds5

About 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile

3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile (PubChem CID 87184817) has the molecular formula C13H29N2O2P and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile.

Molecular Properties

Compound Name3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
PubChem CID87184817
Molecular FormulaC13H29N2O2P
Molecular Weight276.36 g/mol
Exact Mass276.20
IUPAC Name3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
SMILESCC(C)N(C(C)C)P(O)(O)(CCC#N)C(C)(C)C
InChIInChI=1S/C13H29N2O2P/c1-11(2)15(12(3)4)18(16,17,10-8-9-14)13(5,6)7/h11-12,16-17H,8,10H2,1-7H3
InChIKeyINQALXTZLVEXSQ-UHFFFAOYSA-N
XLogP3.10
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile
CID 118250736
3-[[di(propan-2-yl)amino]-hydroxy-di(propan-2-yl)-λ5-phosphanyl]oxypropanenitrile
CID 87379466
3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
CID 70018827
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
3-hydroxypropanenitrile;N-phosphanyl-N-propan-2-ylpropan-2-amine
CID 145379949
2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium
CID 87077983
5-methyl-4-sulfanylhexanenitrile
CID 134606698
5-hydroxy-5-methylhexanenitrile
CID 19885706
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
CID 66869908
2-N,2-N,3-N,3-N-tetrakis(8-cyanooctyl)butane-2,3-disulfonamide
CID 160746486
N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide
CID 152768133

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
The IUPAC name of 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile (CID 87184817) is 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile.
What is the SMILES notation for 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
The canonical SMILES for 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile is CC(C)N(C(C)C)P(O)(O)(CCC#N)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
The InChIKey is INQALXTZLVEXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N2O2P/c1-11(2)15(12(3)4)18(16,17,10-8-9-14)13(5,6)7/h11-12,16-17H,8,10H2,1-7H3.
What are the key properties of 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile has a molecular weight of 276.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile is sourced from PubChem (CID 87184817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).