3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C14H30N3O3P — CID 138485326

IUPAC3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOC(CCN)COP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C14H30N3O3P/c1-12(2)17(13(3)4)21(19-10-6-8-15)20-11-14(18-5)7-9-16/h12-14H,6-7,9-11,16H2,1-5H3
InChIKeyXGZXHWQAHZOVKR-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.64
Rot. Bonds12

About 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 138485326) has the molecular formula C14H30N3O3P and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID138485326
Molecular FormulaC14H30N3O3P
Molecular Weight319.39 g/mol
Exact Mass319.20
IUPAC Name3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOC(CCN)COP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C14H30N3O3P/c1-12(2)17(13(3)4)21(19-10-6-8-15)20-11-14(18-5)7-9-16/h12-14H,6-7,9-11,16H2,1-5H3
InChIKeyXGZXHWQAHZOVKR-UHFFFAOYSA-N
XLogP2.64
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 155378697
3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 155378631
3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane
CID 170645688
[[chloro(2-cyanoethoxy)phosphanyl]oxy-[di(propan-2-yl)amino]phosphanyl] bis(2-cyanoethyl) phosphite
CID 11844850
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 138485326) is 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COC(CCN)COP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is XGZXHWQAHZOVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N3O3P/c1-12(2)17(13(3)4)21(19-10-6-8-15)20-11-14(18-5)7-9-16/h12-14H,6-7,9-11,16H2,1-5H3.
What are the key properties of 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 319.39 g/mol, XLogP of 2.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 138485326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).