5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline

C12H18N2O — CID 170995493

IUPAC5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline
SMILESCc1ccc(O[C@H]2CCN(C)C2)c(N)c1
InChIInChI=1S/C12H18N2O/c1-9-3-4-12(11(13)7-9)15-10-5-6-14(2)8-10/h3-4,7,10H,5-6,8,13H2,1-2H3/t10-/m0/s1
InChIKeyATVRSURVRNFWKD-JTQLQIEISA-N
MW206.29 g/mol
LogP1.66
Rot. Bonds2

About 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline

5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline (PubChem CID 170995493) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline.

Molecular Properties

Compound Name5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline
PubChem CID170995493
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline
SMILESCc1ccc(O[C@H]2CCN(C)C2)c(N)c1
InChIInChI=1S/C12H18N2O/c1-9-3-4-12(11(13)7-9)15-10-5-6-14(2)8-10/h3-4,7,10H,5-6,8,13H2,1-2H3/t10-/m0/s1
InChIKeyATVRSURVRNFWKD-JTQLQIEISA-N
XLogP1.66
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(1-methylpyrrolidin-3-yl)oxyaniline
CID 171834819
5-methyl-2-(oxan-4-yloxy)aniline
CID 61267533
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline
CID 19627084
4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
CID 46942138
3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine
CID 67349241
2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
CID 67208572
ethane;1-methyl-3-(4-methylphenoxy)pyrrolidine;2-methylpropane
CID 176937832
5-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]aniline
CID 67256044
2-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]propan-2-amine
CID 117415768
1-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanamine
CID 115005056
5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide
CID 112741320

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline?
The IUPAC name of 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline (CID 170995493) is 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline.
What is the SMILES notation for 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline?
The canonical SMILES for 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline is Cc1ccc(O[C@H]2CCN(C)C2)c(N)c1.
What is the InChIKey of 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline?
The InChIKey is ATVRSURVRNFWKD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O/c1-9-3-4-12(11(13)7-9)15-10-5-6-14(2)8-10/h3-4,7,10H,5-6,8,13H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline?
5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline has a molecular weight of 206.29 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline is sourced from PubChem (CID 170995493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).