4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine

C16H27N2O4PS — CID 22758972

IUPAC4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine
SMILESCOP(=O)(NSc1cc(C(C)(C)C)ccc1N1CCOCC1)OC
InChIInChI=1S/C16H27N2O4PS/c1-16(2,3)13-6-7-14(18-8-10-22-11-9-18)15(12-13)24-17-23(19,20-4)21-5/h6-7,12H,8-11H2,1-5H3,(H,17,19)
InChIKeyQUMFRWKPNGQTLE-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.82
Rot. Bonds6

About 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine

4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine (PubChem CID 22758972) has the molecular formula C16H27N2O4PS and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine.

Molecular Properties

Compound Name4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine
PubChem CID22758972
Molecular FormulaC16H27N2O4PS
Molecular Weight374.44 g/mol
Exact Mass374.14
IUPAC Name4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine
SMILESCOP(=O)(NSc1cc(C(C)(C)C)ccc1N1CCOCC1)OC
InChIInChI=1S/C16H27N2O4PS/c1-16(2,3)13-6-7-14(18-8-10-22-11-9-18)15(12-13)24-17-23(19,20-4)21-5/h6-7,12H,8-11H2,1-5H3,(H,17,19)
InChIKeyQUMFRWKPNGQTLE-UHFFFAOYSA-N
XLogP3.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline
CID 70628951
4-(2,4-ditert-butylphenyl)morpholine
CID 59709213
4-[4-tert-butyl-2-(difluoromethoxy)phenyl]morpholine
CID 121300583
4-[4-tert-butyl-2-(trifluoromethyl)phenyl]morpholine
CID 58525019
4-(5-tert-butyl-2-propan-2-ylphenyl)morpholine
CID 176746640
methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate
CID 170014065
N-(4-amino-2-chloro-5-morpholin-4-ylphenyl)-4-tert-butylbenzamide
CID 50881563
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
3-(2-tert-butylsilyloxypropan-2-yl)-4-morpholin-4-ylaniline
CID 137328668
N-(3-bromo-4-morpholin-4-ylphenyl)-2,2-dimethylpropanamide
CID 17220722
methyl 2-hydroxy-2-(5-methyl-2-morpholin-4-ylphenyl)acetate
CID 117417055
(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815045

Frequently Asked Questions

What is the IUPAC name of 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine?
The IUPAC name of 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine (CID 22758972) is 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine.
What is the SMILES notation for 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine?
The canonical SMILES for 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine is COP(=O)(NSc1cc(C(C)(C)C)ccc1N1CCOCC1)OC.
What is the InChIKey of 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine?
The InChIKey is QUMFRWKPNGQTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N2O4PS/c1-16(2,3)13-6-7-14(18-8-10-22-11-9-18)15(12-13)24-17-23(19,20-4)21-5/h6-7,12H,8-11H2,1-5H3,(H,17,19).
What are the key properties of 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine?
4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine has a molecular weight of 374.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-tert-butyl-2-(dimethoxyphosphorylamino)sulfanylphenyl]morpholine is sourced from PubChem (CID 22758972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).