3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate

C28H31NO5-2 — CID 20978051

IUPAC3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate
SMILESCC(Cc1ccccc1)NCC(C)C(O)(Cc1ccccc1)c1ccccc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/C26H31NO.C2H2O4/c1-21(20-27-22(2)18-23-12-6-3-7-13-23)26(28,25-16-10-5-11-17-25)19-24-14-8-4-9-15-24;3-1(4)2(5)6/h3-17,21-22,27-28H,18-20H2,1-2H3;(H,3,4)(H,5,6)/p-2
InChIKeyLBOJKPXYPCAPMQ-UHFFFAOYSA-L
MW461.56 g/mol
LogP1.46
Rot. Bonds9

About 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate

3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate (PubChem CID 20978051) has the molecular formula C28H31NO5-2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate.

Molecular Properties

Compound Name3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate
PubChem CID20978051
Molecular FormulaC28H31NO5-2
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate
SMILESCC(Cc1ccccc1)NCC(C)C(O)(Cc1ccccc1)c1ccccc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/C26H31NO.C2H2O4/c1-21(20-27-22(2)18-23-12-6-3-7-13-23)26(28,25-16-10-5-11-17-25)19-24-14-8-4-9-15-24;3-1(4)2(5)6/h3-17,21-22,27-28H,18-20H2,1-2H3;(H,3,4)(H,5,6)/p-2
InChIKeyLBOJKPXYPCAPMQ-UHFFFAOYSA-L
XLogP1.46
TPSA112.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
CID 688064
(3-hydroxy-2-methyl-3,4-diphenylbutyl)-dimethylazanium chloride
CID 44723488
(2S)-2-methyl-3-phenyl-N-[(2R)-1-phenylpropan-2-yl]propan-1-amine
CID 14397821
acetic acid;N-ethyl-1-phenylpropan-2-amine
CID 22214099
2-amino-2-phenyl-N-(1-phenylpropan-2-yl)propanamide
CID 63011622
(2R,3S)-4-[benzyl(methyl)amino]-3-methyl-1,2-diphenylbutan-2-ol
CID 124808457
3-methyl-2-phenyl-1-[4-(2-phenylethyl)phenyl]butan-2-ol
CID 57245226
(1-phenylpropan-2-ylamino)methanol
CID 54463712
(2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid
CID 58691935
1-phenyl-N-(2-phenylpropan-2-yl)propan-2-amine
CID 22460109
3-methyl-4-(1-phenylpropan-2-ylamino)butan-1-ol
CID 66090361
2-methyl-1-(1-phenylpropan-2-ylamino)butan-2-ol
CID 65108155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate?
The IUPAC name of 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate (CID 20978051) is 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate.
What is the SMILES notation for 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate?
The canonical SMILES for 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate is CC(Cc1ccccc1)NCC(C)C(O)(Cc1ccccc1)c1ccccc1.O=C([O-])C(=O)[O-].
What is the InChIKey of 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate?
The InChIKey is LBOJKPXYPCAPMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H31NO.C2H2O4/c1-21(20-27-22(2)18-23-12-6-3-7-13-23)26(28,25-16-10-5-11-17-25)19-24-14-8-4-9-15-24;3-1(4)2(5)6/h3-17,21-22,27-28H,18-20H2,1-2H3;(H,3,4)(H,5,6)/p-2.
What are the key properties of 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate?
3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate has a molecular weight of 461.56 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-diphenyl-4-(1-phenylpropan-2-ylamino)butan-2-ol;oxalate is sourced from PubChem (CID 20978051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).