2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine

C25H43NO2 — CID 7091208

IUPAC2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCC[C@]1(C)C[C@](CCNCc2ccc(OC(C)C)cc2)(CCC(C)C)CCO1
InChIInChI=1S/C25H43NO2/c1-7-24(6)19-25(15-17-27-24,13-12-20(2)3)14-16-26-18-22-8-10-23(11-9-22)28-21(4)5/h8-11,20-21,26H,7,12-19H2,1-6H3/t24-,25+/m1/s1
InChIKeyZTDVYEQPAGWHGG-RPBOFIJWSA-N
MW389.62 g/mol
LogP6.36
Rot. Bonds11

About 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine

2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine (PubChem CID 7091208) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
PubChem CID7091208
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCC[C@]1(C)C[C@](CCNCc2ccc(OC(C)C)cc2)(CCC(C)C)CCO1
InChIInChI=1S/C25H43NO2/c1-7-24(6)19-25(15-17-27-24,13-12-20(2)3)14-16-26-18-22-8-10-23(11-9-22)28-21(4)5/h8-11,20-21,26H,7,12-19H2,1-6H3/t24-,25+/m1/s1
InChIKeyZTDVYEQPAGWHGG-RPBOFIJWSA-N
XLogP6.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine
CID 7091291
2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 7088544
(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine
CID 7707875
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 7077557
4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline
CID 3799475
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
CID 3754974
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 3132849
2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 7098375
2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium
CID 7707917
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 2028700
N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
CID 7102250
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 115244732

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine (CID 7091208) is 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine is CC[C@]1(C)C[C@](CCNCc2ccc(OC(C)C)cc2)(CCC(C)C)CCO1.
What is the InChIKey of 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is ZTDVYEQPAGWHGG-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H43NO2/c1-7-24(6)19-25(15-17-27-24,13-12-20(2)3)14-16-26-18-22-8-10-23(11-9-22)28-21(4)5/h8-11,20-21,26H,7,12-19H2,1-6H3/t24-,25+/m1/s1.
What are the key properties of 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine?
2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 389.62 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 7091208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).