3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C17H29N2O2P — CID 12067689

IUPAC3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCC1=CC=CC1
InChIInChI=1S/C17H29N2O2P/c1-15(2)19(16(3)4)22(21-14-8-12-18)20-13-7-11-17-9-5-6-10-17/h5-6,9,15-16H,7-8,10-11,13-14H2,1-4H3
InChIKeyMNAFZHLKIBLZBL-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.95
Rot. Bonds11

About 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 12067689) has the molecular formula C17H29N2O2P and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID12067689
Molecular FormulaC17H29N2O2P
Molecular Weight324.41 g/mol
Exact Mass324.20
IUPAC Name3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCC1=CC=CC1
InChIInChI=1S/C17H29N2O2P/c1-15(2)19(16(3)4)22(21-14-8-12-18)20-13-7-11-17-9-5-6-10-17/h5-6,9,15-16H,7-8,10-11,13-14H2,1-4H3
InChIKeyMNAFZHLKIBLZBL-UHFFFAOYSA-N
XLogP4.95
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
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
3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 89433338
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
CID 132523788
3-[[di(propan-2-yl)amino]-(2-triphenylsilylethoxy)phosphanyl]oxypropanenitrile
CID 10006330
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
CID 170630683

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 12067689) is 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OCCCC1=CC=CC1.
What is the InChIKey of 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is MNAFZHLKIBLZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N2O2P/c1-15(2)19(16(3)4)22(21-14-8-12-18)20-13-7-11-17-9-5-6-10-17/h5-6,9,15-16H,7-8,10-11,13-14H2,1-4H3.
What are the key properties of 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 324.41 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 12067689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).