4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline

C26H31Cl2N2O2P — CID 5100468

IUPAC4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
SMILESCC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H31Cl2N2O2P/c1-19(2)17-18-32-33(31,22-15-13-21(14-16-22)30(3)4)26(29-20-9-6-5-7-10-20)25-23(27)11-8-12-24(25)28/h5-16,19,26,29H,17-18H2,1-4H3
InChIKeySNAWTIXGFLDBGK-UHFFFAOYSA-N
MW505.43 g/mol
LogP7.84
Rot. Bonds10

About 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline

4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline (PubChem CID 5100468) has the molecular formula C26H31Cl2N2O2P and a molecular weight of 505.43 g/mol. Its IUPAC name is 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
PubChem CID5100468
Molecular FormulaC26H31Cl2N2O2P
Molecular Weight505.43 g/mol
Exact Mass504.15
IUPAC Name4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
SMILESCC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H31Cl2N2O2P/c1-19(2)17-18-32-33(31,22-15-13-21(14-16-22)30(3)4)26(29-20-9-6-5-7-10-20)25-23(27)11-8-12-24(25)28/h5-16,19,26,29H,17-18H2,1-4H3
InChIKeySNAWTIXGFLDBGK-UHFFFAOYSA-N
XLogP7.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[[anilino(phenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3266264
4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3631354
4-[[(R)-anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 11862710
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
CID 41078696
[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]-phenylmethanol
CID 3372681
(R)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]-phenylmethanol
CID 11879084
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]methyl]-N,N-dimethylaniline
CID 11863272
4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
CID 11863002
4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
CID 3328597
[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(2,6-dichlorophenyl)methanol
CID 3287496
4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 3586017
4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
CID 41081085

Frequently Asked Questions

What is the IUPAC name of 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline (CID 5100468) is 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline is CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline?
The InChIKey is SNAWTIXGFLDBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N2O2P/c1-19(2)17-18-32-33(31,22-15-13-21(14-16-22)30(3)4)26(29-20-9-6-5-7-10-20)25-23(27)11-8-12-24(25)28/h5-16,19,26,29H,17-18H2,1-4H3.
What are the key properties of 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline?
4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline has a molecular weight of 505.43 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 5100468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).