[3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine

C23H34N2O — CID 170958117

IUPAC[3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine
SMILESC[C@@H]1C[C@H](COC2=CCC(C)(C)C=C2)CN1CCc1cccc(CN)c1
InChIInChI=1S/C23H34N2O/c1-18-13-21(17-26-22-7-10-23(2,3)11-8-22)16-25(18)12-9-19-5-4-6-20(14-19)15-24/h4-8,10,14,18,21H,9,11-13,15-17,24H2,1-3H3/t18-,21+/m1/s1
InChIKeySULQIRLVKHRNML-NQIIRXRSSA-N
MW354.54 g/mol
LogP4.28
Rot. Bonds7

About [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine

[3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine (PubChem CID 170958117) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine
PubChem CID170958117
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name[3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine
SMILESC[C@@H]1C[C@H](COC2=CCC(C)(C)C=C2)CN1CCc1cccc(CN)c1
InChIInChI=1S/C23H34N2O/c1-18-13-21(17-26-22-7-10-23(2,3)11-8-22)16-25(18)12-9-19-5-4-6-20(14-19)15-24/h4-8,10,14,18,21H,9,11-13,15-17,24H2,1-3H3/t18-,21+/m1/s1
InChIKeySULQIRLVKHRNML-NQIIRXRSSA-N
XLogP4.28
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine with MolForge

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Related Compounds

[1-[2-(3-chlorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanol;yttrium
CID 172620619
3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 164906194
[5-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl]methanamine
CID 113319943
[3-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 62331368
[3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]phenyl]methanamine
CID 43544254
[3-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253572
[4-[(1-methylazetidin-3-yl)methoxy]phenyl]methanamine
CID 84674541
2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine
CID 84815368
2-[3-(aminomethyl)phenyl]ethanamine
CID 67482147
[1-[2-(4-ethoxyphenoxy)ethyl]-5-methylpyrrolidin-3-yl]methanamine
CID 115486226
3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957834
[3-[3-[3-(3-methylpiperidin-1-yl)propoxy]propyl]phenyl]methanamine
CID 142385955

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine?
The IUPAC name of [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine (CID 170958117) is [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine.
What is the SMILES notation for [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine?
The canonical SMILES for [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine is C[C@@H]1C[C@H](COC2=CCC(C)(C)C=C2)CN1CCc1cccc(CN)c1.
What is the InChIKey of [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine?
The InChIKey is SULQIRLVKHRNML-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H34N2O/c1-18-13-21(17-26-22-7-10-23(2,3)11-8-22)16-25(18)12-9-19-5-4-6-20(14-19)15-24/h4-8,10,14,18,21H,9,11-13,15-17,24H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine?
[3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine has a molecular weight of 354.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine is sourced from PubChem (CID 170958117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).