3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane

C21H45N2O3P — CID 170645688

IUPAC3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane
SMILESCC.CC(C)CCOC(C)(C)CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C19H39N2O3P.C2H6/c1-16(2)10-14-22-19(7,8)11-15-24-25(23-13-9-12-20)21(17(3)4)18(5)6;1-2/h16-18H,9-11,13-15H2,1-8H3;1-2H3
InChIKeyLEYYTMHNCVVVQJ-UHFFFAOYSA-N
MW404.58 g/mol
LogP6.54
Rot. Bonds14

About 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane

3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane (PubChem CID 170645688) has the molecular formula C21H45N2O3P and a molecular weight of 404.58 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane
PubChem CID170645688
Molecular FormulaC21H45N2O3P
Molecular Weight404.58 g/mol
Exact Mass404.32
IUPAC Name3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane
SMILESCC.CC(C)CCOC(C)(C)CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C19H39N2O3P.C2H6/c1-16(2)10-14-22-19(7,8)11-15-24-25(23-13-9-12-20)21(17(3)4)18(5)6;1-2/h16-18H,9-11,13-15H2,1-8H3;1-2H3
InChIKeyLEYYTMHNCVVVQJ-UHFFFAOYSA-N
XLogP6.54
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
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

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-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
N-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,4-dimethylpentan-2-yl]formamide
CID 170287950
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102131459
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
[[chloro(2-cyanoethoxy)phosphanyl]oxy-[di(propan-2-yl)amino]phosphanyl] bis(2-cyanoethyl) phosphite
CID 11844850
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138485326
3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166498758

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane (CID 170645688) is 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane is CC.CC(C)CCOC(C)(C)CCOP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane?
The InChIKey is LEYYTMHNCVVVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N2O3P.C2H6/c1-16(2)10-14-22-19(7,8)11-15-24-25(23-13-9-12-20)21(17(3)4)18(5)6;1-2/h16-18H,9-11,13-15H2,1-8H3;1-2H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane?
3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane has a molecular weight of 404.58 g/mol, XLogP of 6.54, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane is sourced from PubChem (CID 170645688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).