(3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine

C12H16N2O2 — CID 122446387

IUPAC(3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine
SMILESN[C@@]1(Cc2ccc3c(c2)OCO3)CCNC1
InChIInChI=1S/C12H16N2O2/c13-12(3-4-14-7-12)6-9-1-2-10-11(5-9)16-8-15-10/h1-2,5,14H,3-4,6-8,13H2/t12-/m1/s1
InChIKeyWBTOXCZRUCMLJJ-GFCCVEGCSA-N
MW220.27 g/mol
LogP0.65
Rot. Bonds2

About (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine

(3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine (PubChem CID 122446387) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine
PubChem CID122446387
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine
SMILESN[C@@]1(Cc2ccc3c(c2)OCO3)CCNC1
InChIInChI=1S/C12H16N2O2/c13-12(3-4-14-7-12)6-9-1-2-10-11(5-9)16-8-15-10/h1-2,5,14H,3-4,6-8,13H2/t12-/m1/s1
InChIKeyWBTOXCZRUCMLJJ-GFCCVEGCSA-N
XLogP0.65
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopentan-1-amine
CID 82129060
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119690228
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
3-[(4-chlorophenyl)methyl]piperidin-3-amine
CID 146584031
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
CID 104687565
2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[4.4]nonane
CID 82537950
1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
CID 163882429
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
1-[1-(1,3-benzodioxol-5-ylmethyl)cyclobutyl]-N-methylmethanamine
CID 116929385
2-(1,3-benzodioxol-5-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]acetamide;hydrochloride
CID 120892133

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine (CID 122446387) is (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine is N[C@@]1(Cc2ccc3c(c2)OCO3)CCNC1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine?
The InChIKey is WBTOXCZRUCMLJJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-12(3-4-14-7-12)6-9-1-2-10-11(5-9)16-8-15-10/h1-2,5,14H,3-4,6-8,13H2/t12-/m1/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine?
(3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine has a molecular weight of 220.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 122446387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).