(1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine

C20H25NO2 — CID 134958616

IUPAC(1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine
SMILESCC1(C)O[C@@H]([C@@](C)(N)c2ccccc2)[C@](C)(c2ccccc2)O1
InChIInChI=1S/C20H25NO2/c1-18(2)22-17(19(3,21)15-11-7-5-8-12-15)20(4,23-18)16-13-9-6-10-14-16/h5-14,17H,21H2,1-4H3/t17-,19-,20-/m0/s1
InChIKeyDJOVTXHWAPPIFF-IHPCNDPISA-N
MW311.43 g/mol
LogP3.93
Rot. Bonds3

About (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine

(1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine (PubChem CID 134958616) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine
PubChem CID134958616
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine
SMILESCC1(C)O[C@@H]([C@@](C)(N)c2ccccc2)[C@](C)(c2ccccc2)O1
InChIInChI=1S/C20H25NO2/c1-18(2)22-17(19(3,21)15-11-7-5-8-12-15)20(4,23-18)16-13-9-6-10-14-16/h5-14,17H,21H2,1-4H3/t17-,19-,20-/m0/s1
InChIKeyDJOVTXHWAPPIFF-IHPCNDPISA-N
XLogP3.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine?
The IUPAC name of (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine (CID 134958616) is (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine?
The canonical SMILES for (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine is CC1(C)O[C@@H]([C@@](C)(N)c2ccccc2)[C@](C)(c2ccccc2)O1.
What is the InChIKey of (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine?
The InChIKey is DJOVTXHWAPPIFF-IHPCNDPISA-N. The full InChI is InChI=1S/C20H25NO2/c1-18(2)22-17(19(3,21)15-11-7-5-8-12-15)20(4,23-18)16-13-9-6-10-14-16/h5-14,17H,21H2,1-4H3/t17-,19-,20-/m0/s1.
What are the key properties of (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine?
(1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 311.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-1-[(4S,5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 134958616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).