(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine

C22H22NO3P — CID 10948881

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine
SMILESCC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22NO3P/c1-2-20(17-13-14-21-22(15-17)26-16-25-21)23-27(24,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,20H,2,16H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyGBTGSYGWEHXTBF-FQEVSTJZSA-N
MW379.40 g/mol
LogP4.39
Rot. Bonds6

About (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine

(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine (PubChem CID 10948881) has the molecular formula C22H22NO3P and a molecular weight of 379.40 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine
PubChem CID10948881
Molecular FormulaC22H22NO3P
Molecular Weight379.40 g/mol
Exact Mass379.13
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine
SMILESCC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22NO3P/c1-2-20(17-13-14-21-22(15-17)26-16-25-21)23-27(24,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,20H,2,16H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyGBTGSYGWEHXTBF-FQEVSTJZSA-N
XLogP4.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine
CID 12018362
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol
CID 1000311
1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine
CID 102575612
(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol
CID 134884593
5-[methyl(phenyl)phosphoryl]-1,3-benzodioxole
CID 132523246
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
(2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol
CID 100974742
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine (CID 10948881) is (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine is CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine?
The InChIKey is GBTGSYGWEHXTBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22NO3P/c1-2-20(17-13-14-21-22(15-17)26-16-25-21)23-27(24,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,20H,2,16H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine?
(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine has a molecular weight of 379.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine is sourced from PubChem (CID 10948881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).