(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

C27H31NO3 — CID 174726660

IUPAC(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)C[C@H](O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C27H31NO3/c1-20(22-12-8-5-9-13-22)28(17-21-10-6-4-7-11-21)18-25(29)23-14-15-26-24(16-23)19-30-27(2,3)31-26/h4-16,20,25,29H,17-19H2,1-3H3/t20-,25-/m0/s1
InChIKeyYTCOHUOULKWHGH-CPJSRVTESA-N
MW417.55 g/mol
LogP5.63
Rot. Bonds7

About (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (PubChem CID 174726660) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
PubChem CID174726660
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)C[C@H](O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C27H31NO3/c1-20(22-12-8-5-9-13-22)28(17-21-10-6-4-7-11-21)18-25(29)23-14-15-26-24(16-23)19-30-27(2,3)31-26/h4-16,20,25,29H,17-19H2,1-3H3/t20-,25-/m0/s1
InChIKeyYTCOHUOULKWHGH-CPJSRVTESA-N
XLogP5.63
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The IUPAC name of (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (CID 174726660) is (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.
What is the SMILES notation for (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The canonical SMILES for (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is C[C@@H](c1ccccc1)N(Cc1ccccc1)C[C@H](O)c1ccc2c(c1)COC(C)(C)O2.
What is the InChIKey of (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The InChIKey is YTCOHUOULKWHGH-CPJSRVTESA-N. The full InChI is InChI=1S/C27H31NO3/c1-20(22-12-8-5-9-13-22)28(17-21-10-6-4-7-11-21)18-25(29)23-14-15-26-24(16-23)19-30-27(2,3)31-26/h4-16,20,25,29H,17-19H2,1-3H3/t20-,25-/m0/s1.
What are the key properties of (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol has a molecular weight of 417.55 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 174726660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).