(Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine

C15H22BrClNO3P — CID 12630698

IUPAC(Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine
SMILESCCOP(=O)(OCC)C(/C=C(\Cl)c1ccc(Br)cc1)N(C)C
InChIInChI=1S/C15H22BrClNO3P/c1-5-20-22(19,21-6-2)15(18(3)4)11-14(17)12-7-9-13(16)10-8-12/h7-11,15H,5-6H2,1-4H3/b14-11-
InChIKeyZGLZTKBZSIIJCD-KAMYIIQDSA-N
MW410.68 g/mol
LogP5.18
Rot. Bonds8

About (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine

(Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine (PubChem CID 12630698) has the molecular formula C15H22BrClNO3P and a molecular weight of 410.68 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine
PubChem CID12630698
Molecular FormulaC15H22BrClNO3P
Molecular Weight410.68 g/mol
Exact Mass409.02
IUPAC Name(Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine
SMILESCCOP(=O)(OCC)C(/C=C(\Cl)c1ccc(Br)cc1)N(C)C
InChIInChI=1S/C15H22BrClNO3P/c1-5-20-22(19,21-6-2)15(18(3)4)11-14(17)12-7-9-13(16)10-8-12/h7-11,15H,5-6H2,1-4H3/b14-11-
InChIKeyZGLZTKBZSIIJCD-KAMYIIQDSA-N
XLogP5.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,1R)-3-chloro-1-diethoxyphosphoryl-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 40511910
3-chloro-1-dimethoxyphosphoryl-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 2780835
(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
CID 163323388
[(Z)-1-(4-bromophenyl)ethylideneamino] diethyl phosphate
CID 5382095
1-(4-bromophenyl)-2-[1-methoxypropan-2-yl(methyl)amino]propan-1-one
CID 54946475
[(Z)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 5357177
[(E)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 92533089
2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
CID 72773808
2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
CID 54753286
(R)-(5-bromo-2-chlorophenyl)-diethoxyphosphorylmethanamine
CID 171192167
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152
[(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate
CID 10795731

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine?
The IUPAC name of (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine (CID 12630698) is (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine?
The canonical SMILES for (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine is CCOP(=O)(OCC)C(/C=C(\Cl)c1ccc(Br)cc1)N(C)C.
What is the InChIKey of (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine?
The InChIKey is ZGLZTKBZSIIJCD-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H22BrClNO3P/c1-5-20-22(19,21-6-2)15(18(3)4)11-14(17)12-7-9-13(16)10-8-12/h7-11,15H,5-6H2,1-4H3/b14-11-.
What are the key properties of (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine?
(Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine has a molecular weight of 410.68 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine is sourced from PubChem (CID 12630698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).