(1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine

C28H29N2O2P — CID 11213233

IUPAC(1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine
SMILESCOc1ccc([C@@](NP(=O)(c2ccccc2)c2ccccc2)(c2ccccc2)[C@H](C)N)cc1
InChIInChI=1S/C28H29N2O2P/c1-22(29)28(23-12-6-3-7-13-23,24-18-20-25(32-2)21-19-24)30-33(31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-22H,29H2,1-2H3,(H,30,31)/t22-,28-/m0/s1
InChIKeyRWICGOPNEJPPQX-DWACAAAGSA-N
MW456.53 g/mol
LogP4.80
Rot. Bonds8

About (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine

(1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine (PubChem CID 11213233) has the molecular formula C28H29N2O2P and a molecular weight of 456.53 g/mol. Its IUPAC name is (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine
PubChem CID11213233
Molecular FormulaC28H29N2O2P
Molecular Weight456.53 g/mol
Exact Mass456.20
IUPAC Name(1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine
SMILESCOc1ccc([C@@](NP(=O)(c2ccccc2)c2ccccc2)(c2ccccc2)[C@H](C)N)cc1
InChIInChI=1S/C28H29N2O2P/c1-22(29)28(23-12-6-3-7-13-23,24-18-20-25(32-2)21-19-24)30-33(31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-22H,29H2,1-2H3,(H,30,31)/t22-,28-/m0/s1
InChIKeyRWICGOPNEJPPQX-DWACAAAGSA-N
XLogP4.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-diphenylmethanamine
CID 21477757
methane;1-methoxy-4-[1-(4-methoxyphenyl)-2-methyl-1-phenylpropyl]benzene
CID 158331426
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
(2S)-1,1-bis(4-methoxyphenyl)propane-1,2-diamine
CID 58794752
(1S)-1-(4-methoxyphenyl)-1-phenylethanamine
CID 93047943
(2R)-1,1-bis(4-methoxyphenyl)propane-1,2-diamine
CID 134991044
ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate
CID 135003944
(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine
CID 100962675
(1R,2R)-N-diphenylphosphoryl-N'-[(4-methoxyphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 163522190
2-amino-N-(4-methoxyphenyl)-2-phenylpropanamide
CID 62487859
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246
[bis(4-methoxyphenyl)-phenylmethyl]-λ2-stannane
CID 174814552

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine?
The IUPAC name of (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine (CID 11213233) is (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine.
What is the SMILES notation for (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine?
The canonical SMILES for (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine is COc1ccc([C@@](NP(=O)(c2ccccc2)c2ccccc2)(c2ccccc2)[C@H](C)N)cc1.
What is the InChIKey of (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine?
The InChIKey is RWICGOPNEJPPQX-DWACAAAGSA-N. The full InChI is InChI=1S/C28H29N2O2P/c1-22(29)28(23-12-6-3-7-13-23,24-18-20-25(32-2)21-19-24)30-33(31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-22H,29H2,1-2H3,(H,30,31)/t22-,28-/m0/s1.
What are the key properties of (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine?
(1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine has a molecular weight of 456.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine is sourced from PubChem (CID 11213233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).