4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile

C31H45N2O2P — CID 144733412

IUPAC4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile
SMILESCCCCOP(OCCCC#N)N(C(c1ccccc1)c1ccccc1)C1C(C)(C)CCCC1(C)C
InChIInChI=1S/C31H45N2O2P/c1-6-7-24-34-36(35-25-15-14-23-32)33(29-30(2,3)21-16-22-31(29,4)5)28(26-17-10-8-11-18-26)27-19-12-9-13-20-27/h8-13,17-20,28-29H,6-7,14-16,21-22,24-25H2,1-5H3
InChIKeyRPOLINOIAQWTRA-UHFFFAOYSA-N
MW508.69 g/mol
LogP9.05
Rot. Bonds13

About 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile

4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile (PubChem CID 144733412) has the molecular formula C31H45N2O2P and a molecular weight of 508.69 g/mol. Its IUPAC name is 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile.

Molecular Properties

Compound Name4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile
PubChem CID144733412
Molecular FormulaC31H45N2O2P
Molecular Weight508.69 g/mol
Exact Mass508.32
IUPAC Name4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile
SMILESCCCCOP(OCCCC#N)N(C(c1ccccc1)c1ccccc1)C1C(C)(C)CCCC1(C)C
InChIInChI=1S/C31H45N2O2P/c1-6-7-24-34-36(35-25-15-14-23-32)33(29-30(2,3)21-16-22-31(29,4)5)28(26-17-10-8-11-18-26)27-19-12-9-13-20-27/h8-13,17-20,28-29H,6-7,14-16,21-22,24-25H2,1-5H3
InChIKeyRPOLINOIAQWTRA-UHFFFAOYSA-N
XLogP9.05
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 59.05
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

N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine
CID 123456250
N-benzhydryl-N-[butoxy(pentoxy)phosphanyl]cyclohexanamine
CID 123211642
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
1,1'-biphenyl;pentanenitrile
CID 161141924
4-(dimethylamino)-5,5-diphenylpentanenitrile
CID 70588560
pentanenitrile;toluene
CID 158377987
3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-phenylpropanenitrile
CID 105414729
1-butoxy-N,N-dimethyl-1-phenylmethanamine
CID 11183372
3-pentoxy-3-phenylpropanenitrile
CID 67356986
3-(dibutylamino)-3-phenylpropanenitrile
CID 62779901
heptanenitrile;toluene
CID 174898319
5-(1-phenylethoxy)pentanenitrile
CID 55136374

Frequently Asked Questions

What is the IUPAC name of 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile?
The IUPAC name of 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile (CID 144733412) is 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile.
What is the SMILES notation for 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile?
The canonical SMILES for 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile is CCCCOP(OCCCC#N)N(C(c1ccccc1)c1ccccc1)C1C(C)(C)CCCC1(C)C.
What is the InChIKey of 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile?
The InChIKey is RPOLINOIAQWTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N2O2P/c1-6-7-24-34-36(35-25-15-14-23-32)33(29-30(2,3)21-16-22-31(29,4)5)28(26-17-10-8-11-18-26)27-19-12-9-13-20-27/h8-13,17-20,28-29H,6-7,14-16,21-22,24-25H2,1-5H3.
What are the key properties of 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile?
4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile has a molecular weight of 508.69 g/mol, XLogP of 9.05, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzhydryl-(2,2,6,6-tetramethylcyclohexyl)amino]-butoxyphosphanyl]oxybutanenitrile is sourced from PubChem (CID 144733412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).