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

C24H33NO2 — CID 7102250

IUPACN-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
SMILESCC[C@@]1(C)C[C@](CCNCc2ccccc2)(c2ccccc2OC)CCO1
InChIInChI=1S/C24H33NO2/c1-4-23(2)19-24(15-17-27-23,21-12-8-9-13-22(21)26-3)14-16-25-18-20-10-6-5-7-11-20/h5-13,25H,4,14-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyZDVSWFOKMBUCNJ-BJKOFHAPSA-N
MW367.53 g/mol
LogP5.09
Rot. Bonds8

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

N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine (PubChem CID 7102250) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
PubChem CID7102250
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC NameN-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
SMILESCC[C@@]1(C)C[C@](CCNCc2ccccc2)(c2ccccc2OC)CCO1
InChIInChI=1S/C24H33NO2/c1-4-23(2)19-24(15-17-27-23,21-12-8-9-13-22(21)26-3)14-16-25-18-20-10-6-5-7-11-20/h5-13,25H,4,14-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyZDVSWFOKMBUCNJ-BJKOFHAPSA-N
XLogP5.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.09
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

benzyl-[2-[(2S,4S)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl]azanium
CID 7102245
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 7077557
2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7372416
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 7369228
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-[[2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7078865
2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7118787
1-[2-[(4R)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]pyrrolidine-2,5-dione
CID 7087291
N-benzyl-2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethanamine
CID 42564070
benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
CID 7098380
N-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-1-phenylmethanimine
CID 15998000

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine?
The IUPAC name of N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine (CID 7102250) is N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine is CC[C@@]1(C)C[C@](CCNCc2ccccc2)(c2ccccc2OC)CCO1.
What is the InChIKey of N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine?
The InChIKey is ZDVSWFOKMBUCNJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H33NO2/c1-4-23(2)19-24(15-17-27-23,21-12-8-9-13-22(21)26-3)14-16-25-18-20-10-6-5-7-11-20/h5-13,25H,4,14-19H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine?
N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine has a molecular weight of 367.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine is sourced from PubChem (CID 7102250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).