N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine

C13H21ClNO3PS — CID 71363476

IUPACN-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine
SMILESCCOP(=O)(OCC)SCCNCc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClNO3PS/c1-3-17-19(16,18-4-2)20-10-9-15-11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyAWKXLFQGFQLQQT-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.34
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine

N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine (PubChem CID 71363476) has the molecular formula C13H21ClNO3PS and a molecular weight of 337.81 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine
PubChem CID71363476
Molecular FormulaC13H21ClNO3PS
Molecular Weight337.81 g/mol
Exact Mass337.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine
SMILESCCOP(=O)(OCC)SCCNCc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClNO3PS/c1-3-17-19(16,18-4-2)20-10-9-15-11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyAWKXLFQGFQLQQT-UHFFFAOYSA-N
XLogP4.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene
CID 572846
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 29031068
2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile
CID 56976557
1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 12941004
1-chloro-4-[(4-chlorophenyl)-ethoxyphosphoryl]benzene
CID 23280250
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
4-[(4-chlorophenyl)methylamino]-N,N-dimethylbutanamide
CID 54941099
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394
N-[(4-chlorophenyl)methyl]-1-[4-(methoxymethyl)phenyl]methanamine
CID 60753020

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine (CID 71363476) is N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine is CCOP(=O)(OCC)SCCNCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine?
The InChIKey is AWKXLFQGFQLQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClNO3PS/c1-3-17-19(16,18-4-2)20-10-9-15-11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine?
N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine has a molecular weight of 337.81 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine is sourced from PubChem (CID 71363476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).