2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine

C25H35NO3 — CID 7077557

IUPAC2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCC[C@]1(C)C[C@](CCNCc2ccc(OC)cc2)(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C25H35NO3/c1-5-24(2)19-25(15-17-29-24,21-8-12-23(28-4)13-9-21)14-16-26-18-20-6-10-22(27-3)11-7-20/h6-13,26H,5,14-19H2,1-4H3/t24-,25-/m1/s1
InChIKeyRZCWUQPCGKDIRD-JWQCQUIFSA-N
MW397.56 g/mol
LogP5.10
Rot. Bonds9

About 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine

2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine (PubChem CID 7077557) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
PubChem CID7077557
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCC[C@]1(C)C[C@](CCNCc2ccc(OC)cc2)(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C25H35NO3/c1-5-24(2)19-25(15-17-29-24,21-8-12-23(28-4)13-9-21)14-16-26-18-20-6-10-22(27-3)11-7-20/h6-13,26H,5,14-19H2,1-4H3/t24-,25-/m1/s1
InChIKeyRZCWUQPCGKDIRD-JWQCQUIFSA-N
XLogP5.10
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine with MolForge

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Related Compounds

2-[[2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7078865
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
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 7369228
2,4-diethyl-4-(4-methoxyphenyl)-2-methyloxane;propane
CID 176659697
2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
CID 6934390
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
CID 6934388
N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
CID 7102250
2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7375796
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245
2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
CID 6948997
2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7118787

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine (CID 7077557) is 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine is CC[C@]1(C)C[C@](CCNCc2ccc(OC)cc2)(c2ccc(OC)cc2)CCO1.
What is the InChIKey of 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine?
The InChIKey is RZCWUQPCGKDIRD-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H35NO3/c1-5-24(2)19-25(15-17-29-24,21-8-12-23(28-4)13-9-21)14-16-26-18-20-6-10-22(27-3)11-7-20/h6-13,26H,5,14-19H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine?
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine has a molecular weight of 397.56 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 7077557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).