N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline

C18H30NO3P — CID 163740365

IUPACN-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline
SMILESC=C(C)C(C)(C)c1ccccc1NCCP(=O)(OCC)OCC
InChIInChI=1S/C18H30NO3P/c1-7-21-23(20,22-8-2)14-13-19-17-12-10-9-11-16(17)18(5,6)15(3)4/h9-12,19H,3,7-8,13-14H2,1-2,4-6H3
InChIKeyLHEVXBDDSFPLFA-UHFFFAOYSA-N
MW339.42 g/mol
LogP5.22
Rot. Bonds10

About N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline

N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline (PubChem CID 163740365) has the molecular formula C18H30NO3P and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline.

Molecular Properties

Compound NameN-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline
PubChem CID163740365
Molecular FormulaC18H30NO3P
Molecular Weight339.42 g/mol
Exact Mass339.20
IUPAC NameN-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline
SMILESC=C(C)C(C)(C)c1ccccc1NCCP(=O)(OCC)OCC
InChIInChI=1S/C18H30NO3P/c1-7-21-23(20,22-8-2)14-13-19-17-12-10-9-11-16(17)18(5,6)15(3)4/h9-12,19H,3,7-8,13-14H2,1-2,4-6H3
InChIKeyLHEVXBDDSFPLFA-UHFFFAOYSA-N
XLogP5.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine
CID 10730873
2-diethoxyphosphorylethylbenzene
CID 3448525
(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
CID 58650642
2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid
CID 82539740
2-tert-butyl-N-propylaniline
CID 39238556
CID 123184057
CID 123184057
2-tert-butyl-N-(2-propoxyethyl)aniline
CID 106452063
N-(2-diethoxyphosphorylethyl)-2-phenylpyrimidine-5-carboxamide
CID 59805822
5-diethoxyphosphoryl-2-methylpent-1-ene
CID 11345027
3-diethoxyphosphorylpropyl(diphenyl)phosphane
CID 54349013
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
2-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-2-methylpropanoic acid
CID 82539674

Frequently Asked Questions

What is the IUPAC name of N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline?
The IUPAC name of N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline (CID 163740365) is N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline.
What is the SMILES notation for N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline?
The canonical SMILES for N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline is C=C(C)C(C)(C)c1ccccc1NCCP(=O)(OCC)OCC.
What is the InChIKey of N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline?
The InChIKey is LHEVXBDDSFPLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO3P/c1-7-21-23(20,22-8-2)14-13-19-17-12-10-9-11-16(17)18(5,6)15(3)4/h9-12,19H,3,7-8,13-14H2,1-2,4-6H3.
What are the key properties of N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline?
N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline has a molecular weight of 339.42 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline is sourced from PubChem (CID 163740365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).