3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C25H35N2O2P — CID 166498758

IUPAC3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)Oc1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H35N2O2P/c1-19(2)27(20(3)4)30(28-18-8-17-26)29-24-15-11-22(12-16-24)21-9-13-23(14-10-21)25(5,6)7/h9-16,19-20H,8,18H2,1-7H3
InChIKeyLDGHPZRNIHPOSN-UHFFFAOYSA-N
MW426.54 g/mol
LogP7.31
Rot. Bonds9

About 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 166498758) has the molecular formula C25H35N2O2P and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID166498758
Molecular FormulaC25H35N2O2P
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)Oc1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H35N2O2P/c1-19(2)27(20(3)4)30(28-18-8-17-26)29-24-15-11-22(12-16-24)21-9-13-23(14-10-21)25(5,6)7/h9-16,19-20H,8,18H2,1-7H3
InChIKeyLDGHPZRNIHPOSN-UHFFFAOYSA-N
XLogP7.31
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 57.31
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-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile
CID 177062786
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
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]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
CID 15451528
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166138055
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-phenylphenyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 11205017
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 166498758) is 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)Oc1ccc(-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is LDGHPZRNIHPOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N2O2P/c1-19(2)27(20(3)4)30(28-18-8-17-26)29-24-15-11-22(12-16-24)21-9-13-23(14-10-21)25(5,6)7/h9-16,19-20H,8,18H2,1-7H3.
What are the key properties of 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 426.54 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 166498758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).