3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile

C15H29N2O2P — CID 118250736

IUPAC3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile
SMILESC#CCCCCP(O)(O)(CCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C15H29N2O2P/c1-6-7-8-9-12-20(18,19,13-10-11-16)17(14(2)3)15(4)5/h1,14-15,18-19H,7-10,12-13H2,2-5H3
InChIKeyQHMBRTKKYYOSOE-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.11
Rot. Bonds9

About 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile

3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile (PubChem CID 118250736) has the molecular formula C15H29N2O2P and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile
PubChem CID118250736
Molecular FormulaC15H29N2O2P
Molecular Weight300.38 g/mol
Exact Mass300.20
IUPAC Name3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile
SMILESC#CCCCCP(O)(O)(CCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C15H29N2O2P/c1-6-7-8-9-12-20(18,19,13-10-11-16)17(14(2)3)15(4)5/h1,14-15,18-19H,7-10,12-13H2,2-5H3
InChIKeyQHMBRTKKYYOSOE-UHFFFAOYSA-N
XLogP3.11
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile (CID 118250736) is 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile is C#CCCCCP(O)(O)(CCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile?
The InChIKey is QHMBRTKKYYOSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2O2P/c1-6-7-8-9-12-20(18,19,13-10-11-16)17(14(2)3)15(4)5/h1,14-15,18-19H,7-10,12-13H2,2-5H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile?
3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile has a molecular weight of 300.38 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-hex-5-ynyl-dihydroxy-λ5-phosphanyl]propanenitrile is sourced from PubChem (CID 118250736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).