N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline

C16H19ClNO3P — CID 11860033

IUPACN-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(N[P@@](C)(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H19ClNO3P/c1-12(2)20-15-10-6-14(7-11-15)18-22(3,19)21-16-8-4-13(17)5-9-16/h4-12H,1-3H3,(H,18,19)/t22-/m0/s1
InChIKeyRKBSIRURGZBQEG-QFIPXVFZSA-N
MW339.76 g/mol
LogP5.44
Rot. Bonds6

About N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline

N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline (PubChem CID 11860033) has the molecular formula C16H19ClNO3P and a molecular weight of 339.76 g/mol. Its IUPAC name is N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline
PubChem CID11860033
Molecular FormulaC16H19ClNO3P
Molecular Weight339.76 g/mol
Exact Mass339.08
IUPAC NameN-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(N[P@@](C)(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H19ClNO3P/c1-12(2)20-15-10-6-14(7-11-15)18-22(3,19)21-16-8-4-13(17)5-9-16/h4-12H,1-3H3,(H,18,19)/t22-/m0/s1
InChIKeyRKBSIRURGZBQEG-QFIPXVFZSA-N
XLogP5.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.76
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenoxy)-methylphosphoryl]-4-methylaniline
CID 11860048
N-(4-chlorophenyl)-4-propan-2-yloxyaniline
CID 82535862
4-ethyl-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
CID 11860169
ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
CID 59483411
1-(4-chlorophenyl)-2-(4-propan-2-yloxyanilino)ethanol
CID 60902136
2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60987669
4-N-(4-chlorophenyl)-2-methyl-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112878027
N-methyl-4-propan-2-yloxyaniline
CID 18002910
6-chloro-N-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxamide
CID 113207580
1-[2-(4-chlorophenyl)propan-2-yl]-3-(4-propan-2-yloxyphenyl)urea
CID 113216348
methyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663936
methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
CID 143327879

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline?
The IUPAC name of N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline (CID 11860033) is N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline?
The canonical SMILES for N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline is CC(C)Oc1ccc(N[P@@](C)(=O)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline?
The InChIKey is RKBSIRURGZBQEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C16H19ClNO3P/c1-12(2)20-15-10-6-14(7-11-15)18-22(3,19)21-16-8-4-13(17)5-9-16/h4-12H,1-3H3,(H,18,19)/t22-/m0/s1.
What are the key properties of N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline?
N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline has a molecular weight of 339.76 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 11860033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).