2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine

C17H27NO3 — CID 50993168

IUPAC2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine
SMILESCC1(C)O[C@H](CCN)C[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C17H27NO3/c1-17(2)20-15(8-10-18)12-16(21-17)9-11-19-13-14-6-4-3-5-7-14/h3-7,15-16H,8-13,18H2,1-2H3/t15-,16+/m1/s1
InChIKeyJOZATIDVRYTRFF-CVEARBPZSA-N
MW293.41 g/mol
LogP2.85
Rot. Bonds7

About 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine

2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine (PubChem CID 50993168) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine
PubChem CID50993168
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine
SMILESCC1(C)O[C@H](CCN)C[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C17H27NO3/c1-17(2)20-15(8-10-18)12-16(21-17)9-11-19-13-14-6-4-3-5-7-14/h3-7,15-16H,8-13,18H2,1-2H3/t15-,16+/m1/s1
InChIKeyJOZATIDVRYTRFF-CVEARBPZSA-N
XLogP2.85
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]ethanamine
CID 11680163
2-(2-Ethyl-2-phenyl-1,3-dioxan-4-yl)ethanamine
CID 53249143
cis-rac-N-Methyl-2-(2-phenyl-1,3-dioxan-4-yl)ethan-1-amine
CID 53304340
2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]-N-methylethanamine
CID 53304348
trans-2-(2-Ethyl-2-phenyl-1,3-dioxan-4-yl)ethan-1-amine
CID 53304504
2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]-N,N-dimethylethanamine
CID 53304505
cis-3-(2-Phenyl-1,3-dioxan-4-yl)propan-1-amine
CID 53304508
cis-N-Methyl-3-(2-phenyl-1,3-dioxan-4-yl)propan-1-amine
CID 53304509
trans-3-(2-Ethyl-2-phenyl-1,3-dioxan-4-yl)propan-1-amine
CID 53304662
cis-rac-2-(2-Phenyl-1,3-dioxan-4-yl)-ethan-1-amine
CID 53306707
(R)-3-(2,2-diphenyl-1,3-dioxan-4-yl)propan-1-amine
CID 54586225
[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine
CID 54586226

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine?
The IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine (CID 50993168) is 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine.
What is the SMILES notation for 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine?
The canonical SMILES for 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine is CC1(C)O[C@H](CCN)C[C@H](CCOCc2ccccc2)O1.
What is the InChIKey of 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine?
The InChIKey is JOZATIDVRYTRFF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H27NO3/c1-17(2)20-15(8-10-18)12-16(21-17)9-11-19-13-14-6-4-3-5-7-14/h3-7,15-16H,8-13,18H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine?
2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine has a molecular weight of 293.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethanamine is sourced from PubChem (CID 50993168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).