3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline

C19H26ClN2O3P — CID 21210791

IUPAC3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(Cl)c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H26ClN2O3P/c1-5-24-26(23,25-6-2)19(21-17-9-7-8-16(20)14-17)15-10-12-18(13-11-15)22(3)4/h7-14,19,21H,5-6H2,1-4H3
InChIKeyHHIINGBEDDTOCW-UHFFFAOYSA-N
MW396.86 g/mol
LogP5.78
Rot. Bonds9

About 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline

3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline (PubChem CID 21210791) has the molecular formula C19H26ClN2O3P and a molecular weight of 396.86 g/mol. Its IUPAC name is 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
PubChem CID21210791
Molecular FormulaC19H26ClN2O3P
Molecular Weight396.86 g/mol
Exact Mass396.14
IUPAC Name3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(Cl)c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H26ClN2O3P/c1-5-24-26(23,25-6-2)19(21-17-9-7-8-16(20)14-17)15-10-12-18(13-11-15)22(3)4/h7-14,19,21H,5-6H2,1-4H3
InChIKeyHHIINGBEDDTOCW-UHFFFAOYSA-N
XLogP5.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.86
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
CID 41078696
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]aniline
CID 43762049
1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
CID 4037249
4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
CID 3450279
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793
4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide
CID 139086862
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
CID 132583108
N-[[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-phenylmethyl]naphthalen-2-amine
CID 23746527
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline?
The IUPAC name of 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline (CID 21210791) is 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline is CCOP(=O)(OCC)C(Nc1cccc(Cl)c1)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline?
The InChIKey is HHIINGBEDDTOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN2O3P/c1-5-24-26(23,25-6-2)19(21-17-9-7-8-16(20)14-17)15-10-12-18(13-11-15)22(3)4/h7-14,19,21H,5-6H2,1-4H3.
What are the key properties of 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline?
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline has a molecular weight of 396.86 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline is sourced from PubChem (CID 21210791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).