N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine

C25H34FNO3 — CID 7369228

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
SMILESCC[C@]1(C)C[C@@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C25H34FNO3/c1-5-24(2)18-25(13-15-30-24,20-7-9-21(26)10-8-20)12-14-27-17-19-6-11-22(28-3)23(16-19)29-4/h6-11,16,27H,5,12-15,17-18H2,1-4H3/t24-,25+/m1/s1
InChIKeyDRZWIKQELHNHHQ-RPBOFIJWSA-N
MW415.55 g/mol
LogP5.24
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine

N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine (PubChem CID 7369228) has the molecular formula C25H34FNO3 and a molecular weight of 415.55 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
PubChem CID7369228
Molecular FormulaC25H34FNO3
Molecular Weight415.55 g/mol
Exact Mass415.25
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
SMILESCC[C@]1(C)C[C@@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C25H34FNO3/c1-5-24(2)18-25(13-15-30-24,20-7-9-21(26)10-8-20)12-14-27-17-19-6-11-22(28-3)23(16-19)29-4/h6-11,16,27H,5,12-15,17-18H2,1-4H3/t24-,25+/m1/s1
InChIKeyDRZWIKQELHNHHQ-RPBOFIJWSA-N
XLogP5.24
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 55.24
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-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 3132849
2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7118787
N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
CID 7102250
N-[(3,4-dimethoxyphenyl)methyl]-2-[3,3-dimethyl-1-(4-methylphenyl)cyclohexyl]ethanamine
CID 59163277
2-[[2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7078865
2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7372416
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
CID 129158744
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
CID 3132827
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
CID 6934388
2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
CID 7118786
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111200288

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine (CID 7369228) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine is CC[C@]1(C)C[C@@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(F)cc2)CCO1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine?
The InChIKey is DRZWIKQELHNHHQ-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H34FNO3/c1-5-24(2)18-25(13-15-30-24,20-7-9-21(26)10-8-20)12-14-27-17-19-6-11-22(28-3)23(16-19)29-4/h6-11,16,27H,5,12-15,17-18H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine has a molecular weight of 415.55 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine is sourced from PubChem (CID 7369228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).