4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline

C14H23Cl2N2O2P — CID 102057991

IUPAC4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(OP(=O)(Cl)Cl)N(C)C)c(C)c1
InChIInChI=1S/C14H23Cl2N2O2P/c1-6-18(7-2)12-8-9-13(11(3)10-12)14(17(4)5)20-21(15,16)19/h8-10,14H,6-7H2,1-5H3
InChIKeyBTBVTGCJKCUZHJ-UHFFFAOYSA-N
MW353.23 g/mol
LogP5.00
Rot. Bonds7

About 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline

4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline (PubChem CID 102057991) has the molecular formula C14H23Cl2N2O2P and a molecular weight of 353.23 g/mol. Its IUPAC name is 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline
PubChem CID102057991
Molecular FormulaC14H23Cl2N2O2P
Molecular Weight353.23 g/mol
Exact Mass352.09
IUPAC Name4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(OP(=O)(Cl)Cl)N(C)C)c(C)c1
InChIInChI=1S/C14H23Cl2N2O2P/c1-6-18(7-2)12-8-9-13(11(3)10-12)14(17(4)5)20-21(15,16)19/h8-10,14H,6-7H2,1-5H3
InChIKeyBTBVTGCJKCUZHJ-UHFFFAOYSA-N
XLogP5.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.23
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 18998141
4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 91746104
N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide
CID 20537677
4-[[4-(diethylamino)-2-methylphenyl]-(4-phenylphenyl)methyl]-N,N-diethyl-3-methylaniline
CID 70996934
2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol
CID 59366403
(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one
CID 167297529
4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline
CID 91746010
2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
CID 170880204
ethyl 2-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxyacetate
CID 15446383
4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 144813879
4-[carbazol-9-yl-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 18998133
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982

Frequently Asked Questions

What is the IUPAC name of 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline?
The IUPAC name of 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline (CID 102057991) is 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline.
What is the SMILES notation for 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline?
The canonical SMILES for 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline is CCN(CC)c1ccc(C(OP(=O)(Cl)Cl)N(C)C)c(C)c1.
What is the InChIKey of 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline?
The InChIKey is BTBVTGCJKCUZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Cl2N2O2P/c1-6-18(7-2)12-8-9-13(11(3)10-12)14(17(4)5)20-21(15,16)19/h8-10,14H,6-7H2,1-5H3.
What are the key properties of 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline?
4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline has a molecular weight of 353.23 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dichlorophosphoryloxy(dimethylamino)methyl]-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 102057991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).