2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline

C17H18N2O3 — CID 141132457

IUPAC2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline
SMILESNc1ccccc1N1CC[C@H](Oc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H18N2O3/c18-14-3-1-2-4-15(14)19-8-7-13(10-19)22-12-5-6-16-17(9-12)21-11-20-16/h1-6,9,13H,7-8,10-11,18H2/t13-/m0/s1
InChIKeyVYBJVVHSCLUBBA-ZDUSSCGKSA-N
MW298.34 g/mol
LogP2.66
Rot. Bonds3

About 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline

2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline (PubChem CID 141132457) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline
PubChem CID141132457
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline
SMILESNc1ccccc1N1CC[C@H](Oc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H18N2O3/c18-14-3-1-2-4-15(14)19-8-7-13(10-19)22-12-5-6-16-17(9-12)21-11-20-16/h1-6,9,13H,7-8,10-11,18H2/t13-/m0/s1
InChIKeyVYBJVVHSCLUBBA-ZDUSSCGKSA-N
XLogP2.66
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yloxy)-1-ethylpiperidine
CID 142009570
2-amino-1-[3-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]ethanone
CID 84755733
1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine
CID 139709494
2-[3-(fluoromethyl)pyrrolidin-1-yl]aniline
CID 121201019
2-(1,3-benzodioxol-5-yloxy)cyclopentan-1-amine
CID 43211648
3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline
CID 142522061
(3S,4S)-1-(2-aminophenyl)-3-methylpiperidin-4-ol
CID 129380912
1-(2-aminophenyl)-3-methylpiperidin-4-ol
CID 114677647
4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609573
3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609574
2-(3-phenylmethoxypiperidin-1-yl)aniline
CID 172691855
5-[[(3R,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole
CID 162998944

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline?
The IUPAC name of 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline (CID 141132457) is 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline?
The canonical SMILES for 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline is Nc1ccccc1N1CC[C@H](Oc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline?
The InChIKey is VYBJVVHSCLUBBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-14-3-1-2-4-15(14)19-8-7-13(10-19)22-12-5-6-16-17(9-12)21-11-20-16/h1-6,9,13H,7-8,10-11,18H2/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline?
2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline has a molecular weight of 298.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzodioxol-5-yloxy)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 141132457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).