4-chloro-2-(dimethoxyphosphorylmethyl)aniline

C9H13ClNO3P — CID 87612320

IUPAC4-chloro-2-(dimethoxyphosphorylmethyl)aniline
SMILESCOP(=O)(Cc1cc(Cl)ccc1N)OC
InChIInChI=1S/C9H13ClNO3P/c1-13-15(12,14-2)6-7-5-8(10)3-4-9(7)11/h3-5H,6,11H2,1-2H3
InChIKeyRMSPBTMUUYABFL-UHFFFAOYSA-N
MW249.63 g/mol
LogP2.91
Rot. Bonds4

About 4-chloro-2-(dimethoxyphosphorylmethyl)aniline

4-chloro-2-(dimethoxyphosphorylmethyl)aniline (PubChem CID 87612320) has the molecular formula C9H13ClNO3P and a molecular weight of 249.63 g/mol. Its IUPAC name is 4-chloro-2-(dimethoxyphosphorylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(dimethoxyphosphorylmethyl)aniline
PubChem CID87612320
Molecular FormulaC9H13ClNO3P
Molecular Weight249.63 g/mol
Exact Mass249.03
IUPAC Name4-chloro-2-(dimethoxyphosphorylmethyl)aniline
SMILESCOP(=O)(Cc1cc(Cl)ccc1N)OC
InChIInChI=1S/C9H13ClNO3P/c1-13-15(12,14-2)6-7-5-8(10)3-4-9(7)11/h3-5H,6,11H2,1-2H3
InChIKeyRMSPBTMUUYABFL-UHFFFAOYSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.63
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(dimethoxyphosphorylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-chloro-2-(dimethoxyphosphorylmethyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 87917214
1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene
CID 72735309
4-chloro-2-propylaniline
CID 23348961
4-chloro-2-(methylaminomethyl)aniline
CID 21064005
4-chloro-2-[(2-methoxyphenyl)methyl]aniline
CID 68567469
4-chloro-1-[[methoxy-(4-methoxyphenoxy)phosphoryl]methyl]-2-(4-methoxyphenyl)benzene
CID 10048464
4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
CID 79583038
2-(tert-butylsulfinylmethyl)-4-chloroaniline
CID 79582481
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 79582746
1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
CID 79582345
4-chloro-2-(2-methoxyethylsulfinyl)aniline
CID 81180933

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(dimethoxyphosphorylmethyl)aniline?
The IUPAC name of 4-chloro-2-(dimethoxyphosphorylmethyl)aniline (CID 87612320) is 4-chloro-2-(dimethoxyphosphorylmethyl)aniline.
What is the SMILES notation for 4-chloro-2-(dimethoxyphosphorylmethyl)aniline?
The canonical SMILES for 4-chloro-2-(dimethoxyphosphorylmethyl)aniline is COP(=O)(Cc1cc(Cl)ccc1N)OC.
What is the InChIKey of 4-chloro-2-(dimethoxyphosphorylmethyl)aniline?
The InChIKey is RMSPBTMUUYABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClNO3P/c1-13-15(12,14-2)6-7-5-8(10)3-4-9(7)11/h3-5H,6,11H2,1-2H3.
What are the key properties of 4-chloro-2-(dimethoxyphosphorylmethyl)aniline?
4-chloro-2-(dimethoxyphosphorylmethyl)aniline has a molecular weight of 249.63 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(dimethoxyphosphorylmethyl)aniline is sourced from PubChem (CID 87612320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).