(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine

C29H31N2O2P — CID 100962675

IUPAC(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine
SMILESCOc1ccc([C@@H](N)C[C@H](Cc2ccccc2)NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31N2O2P/c1-33-26-19-17-24(18-20-26)29(30)22-25(21-23-11-5-2-6-12-23)31-34(32,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,25,29H,21-22,30H2,1H3,(H,31,32)/t25-,29-/m0/s1
InChIKeySDKKVGHEHZSDNX-SVEHJYQDSA-N
MW470.55 g/mol
LogP5.22
Rot. Bonds10

About (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine

(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine (PubChem CID 100962675) has the molecular formula C29H31N2O2P and a molecular weight of 470.55 g/mol. Its IUPAC name is (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine.

Molecular Properties

Compound Name(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine
PubChem CID100962675
Molecular FormulaC29H31N2O2P
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine
SMILESCOc1ccc([C@@H](N)C[C@H](Cc2ccccc2)NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31N2O2P/c1-33-26-19-17-24(18-20-26)29(30)22-25(21-23-11-5-2-6-12-23)31-34(32,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,25,29H,21-22,30H2,1H3,(H,31,32)/t25-,29-/m0/s1
InChIKeySDKKVGHEHZSDNX-SVEHJYQDSA-N
XLogP5.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.22
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

(2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine
CID 100962663
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
(2R)-N-diphenylphosphoryl-1-phenylpentan-2-amine
CID 14934133
(1R,2R)-N-diphenylphosphoryl-N'-[(4-methoxyphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 163522190
1-(4-methoxyphenyl)-N,N-dimethyl-2-phenylethanamine
CID 24838118
(1R)-N-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-amine
CID 101481551
[1-(4-methoxyphenyl)-2-phenylethyl]hydrazine
CID 105190728
3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
CID 12024911
(1S,2R)-1-amino-1-(4-methoxyphenyl)-3-phenylpropan-2-ol
CID 171267031
2-amino-1-(4-methoxyphenyl)-3-phenylpropan-1-ol
CID 62722209
2-N-[(4-methoxyphenyl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 61420508
2-amino-N-[1-(4-methoxyphenyl)-2-phenylethyl]acetamide
CID 67761066

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine?
The IUPAC name of (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine (CID 100962675) is (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine.
What is the SMILES notation for (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine?
The canonical SMILES for (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine is COc1ccc([C@@H](N)C[C@H](Cc2ccccc2)NP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine?
The InChIKey is SDKKVGHEHZSDNX-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H31N2O2P/c1-33-26-19-17-24(18-20-26)29(30)22-25(21-23-11-5-2-6-12-23)31-34(32,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,25,29H,21-22,30H2,1H3,(H,31,32)/t25-,29-/m0/s1.
What are the key properties of (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine?
(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine has a molecular weight of 470.55 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine is sourced from PubChem (CID 100962675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).