3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile

C13H28N3O3P — CID 175400165

IUPAC3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile
SMILESCC(C)N(PC(O)(OCCC#N)C(CN)CO)C(C)C
InChIInChI=1S/C13H28N3O3P/c1-10(2)16(11(3)4)20-13(18,12(8-15)9-17)19-7-5-6-14/h10-12,17-18,20H,5,7-9,15H2,1-4H3
InChIKeyMRYIXIZZKCOEPU-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.84
Rot. Bonds10

About 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile

3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile (PubChem CID 175400165) has the molecular formula C13H28N3O3P and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile
PubChem CID175400165
Molecular FormulaC13H28N3O3P
Molecular Weight305.36 g/mol
Exact Mass305.19
IUPAC Name3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile
SMILESCC(C)N(PC(O)(OCCC#N)C(CN)CO)C(C)C
InChIInChI=1S/C13H28N3O3P/c1-10(2)16(11(3)4)20-13(18,12(8-15)9-17)19-7-5-6-14/h10-12,17-18,20H,5,7-9,15H2,1-4H3
InChIKeyMRYIXIZZKCOEPU-UHFFFAOYSA-N
XLogP0.84
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium
CID 172776811
[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium
CID 172766904
3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile
CID 175760820
2-cyanoethoxy-[di(propan-2-yl)amino]-dihydroxyphosphanium
CID 57227834
3-[methyl(propan-2-yl)amino]phosphanyloxypropanenitrile
CID 146204554
3-hydroxypropanenitrile;N-phosphanyl-N-propan-2-ylpropan-2-amine
CID 145379949
N-chloro-(2-cyanoethoxy)-N-[di(propan-2-yl)amino]phosphonamidous acid
CID 54224854
3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile
CID 100946655
2-cyanoethyl 2-phenylpropanoate
CID 172839466
4-amino-N-(2-cyanoethyl)-3-methyl-N-propan-2-ylbutanamide
CID 81071767
3-[[di(propan-2-yl)amino]-hydroxy-di(propan-2-yl)-λ5-phosphanyl]oxypropanenitrile
CID 87379466
3-[3-[hydroxy(methyl)silyl]-2-methylpropoxy]propanenitrile
CID 173444638

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile?
The IUPAC name of 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile (CID 175400165) is 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile.
What is the SMILES notation for 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile?
The canonical SMILES for 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile is CC(C)N(PC(O)(OCCC#N)C(CN)CO)C(C)C.
What is the InChIKey of 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile?
The InChIKey is MRYIXIZZKCOEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N3O3P/c1-10(2)16(11(3)4)20-13(18,12(8-15)9-17)19-7-5-6-14/h10-12,17-18,20H,5,7-9,15H2,1-4H3.
What are the key properties of 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile?
3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile has a molecular weight of 305.36 g/mol, XLogP of 0.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile is sourced from PubChem (CID 175400165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).