N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine

C13H17NO2S — CID 107131932

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
SMILESc1cc(CNCC2CCSC2)c2c(c1)OCO2
InChIInChI=1S/C13H17NO2S/c1-2-11(13-12(3-1)15-9-16-13)7-14-6-10-4-5-17-8-10/h1-3,10,14H,4-9H2
InChIKeyAVRQGMBLKLKFRK-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.26
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine (PubChem CID 107131932) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
PubChem CID107131932
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
SMILESc1cc(CNCC2CCSC2)c2c(c1)OCO2
InChIInChI=1S/C13H17NO2S/c1-2-11(13-12(3-1)15-9-16-13)7-14-6-10-4-5-17-8-10/h1-3,10,14H,4-9H2
InChIKeyAVRQGMBLKLKFRK-UHFFFAOYSA-N
XLogP2.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166621
2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
CID 55172551
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855681
(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95275018
N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine
CID 79218764
N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95979112
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine
CID 103701576
N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine
CID 95261239

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine (CID 107131932) is N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine is c1cc(CNCC2CCSC2)c2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine?
The InChIKey is AVRQGMBLKLKFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-11(13-12(3-1)15-9-16-13)7-14-6-10-4-5-17-8-10/h1-3,10,14H,4-9H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine has a molecular weight of 251.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107131932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).