[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C14H18N2O3 — CID 62069448

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNCC1CCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H18N2O3/c15-8-10-3-4-16(9-10)14(17)11-1-2-12-13(7-11)19-6-5-18-12/h1-2,7,10H,3-6,8-9,15H2
InChIKeyBWLXBAZFUKPXEV-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.88
Rot. Bonds2

About [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 62069448) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID62069448
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNCC1CCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H18N2O3/c15-8-10-3-4-16(9-10)14(17)11-1-2-12-13(7-11)19-6-5-18-12/h1-2,7,10H,3-6,8-9,15H2
InChIKeyBWLXBAZFUKPXEV-UHFFFAOYSA-N
XLogP0.88
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065217
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
CID 124612021
2,3-dihydro-1,4-benzodioxin-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70757190
[4-(aminomethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 55218662
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 79993755
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 52518702
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 62069448) is [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is NCC1CCN(C(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is BWLXBAZFUKPXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-8-10-3-4-16(9-10)14(17)11-1-2-12-13(7-11)19-6-5-18-12/h1-2,7,10H,3-6,8-9,15H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 262.31 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 62069448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).