3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline

C16H19ClNO2P — CID 752266

IUPAC3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline
SMILESCc1cc(C)cc(OP(C)(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C16H19ClNO2P/c1-11-8-12(2)10-14(9-11)20-21(4,19)18-16-7-5-6-15(17)13(16)3/h5-10H,1-4H3,(H,18,19)
InChIKeyQCVNZHMQNALWMO-UHFFFAOYSA-N
MW323.76 g/mol
LogP5.58
Rot. Bonds4

About 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline

3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline (PubChem CID 752266) has the molecular formula C16H19ClNO2P and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline
PubChem CID752266
Molecular FormulaC16H19ClNO2P
Molecular Weight323.76 g/mol
Exact Mass323.08
IUPAC Name3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline
SMILESCc1cc(C)cc(OP(C)(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C16H19ClNO2P/c1-11-8-12(2)10-14(9-11)20-21(4,19)18-16-7-5-6-15(17)13(16)3/h5-10H,1-4H3,(H,18,19)
InChIKeyQCVNZHMQNALWMO-UHFFFAOYSA-N
XLogP5.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.76
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline (CID 752266) is 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline is Cc1cc(C)cc(OP(C)(=O)Nc2cccc(Cl)c2C)c1.
What is the InChIKey of 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline?
The InChIKey is QCVNZHMQNALWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClNO2P/c1-11-8-12(2)10-14(9-11)20-21(4,19)18-16-7-5-6-15(17)13(16)3/h5-10H,1-4H3,(H,18,19).
What are the key properties of 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline?
3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline has a molecular weight of 323.76 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline is sourced from PubChem (CID 752266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).