(3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine

C13H12ClNO2S — CID 107361835

IUPAC(3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
SMILESNC(c1cccc2c1OCCO2)c1sccc1Cl
InChIInChI=1S/C13H12ClNO2S/c14-9-4-7-18-13(9)11(15)8-2-1-3-10-12(8)17-6-5-16-10/h1-4,7,11H,5-6,15H2
InChIKeyOEMABLPJYYKGKF-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.22
Rot. Bonds2

About (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine

(3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine (PubChem CID 107361835) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
PubChem CID107361835
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name(3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
SMILESNC(c1cccc2c1OCCO2)c1sccc1Cl
InChIInChI=1S/C13H12ClNO2S/c14-9-4-7-18-13(9)11(15)8-2-1-3-10-12(8)17-6-5-16-10/h1-4,7,11H,5-6,15H2
InChIKeyOEMABLPJYYKGKF-UHFFFAOYSA-N
XLogP3.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dichlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105141805
(4-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105076308
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105183679
2,3-dihydro-1,4-benzodioxin-5-yl-(2-fluorophenyl)methanamine
CID 105119551
(3-chlorothiophen-2-yl)-(2,6-dichlorophenyl)methanamine
CID 80529772
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 130684063
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
CID 102866888
[(2,3-dichlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydrazine
CID 105301665
(3-chlorothiophen-2-yl)-(2-methylthiophen-3-yl)methanamine
CID 102841415
(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
CID 171213604

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
The IUPAC name of (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine (CID 107361835) is (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine.
What is the SMILES notation for (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
The canonical SMILES for (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine is NC(c1cccc2c1OCCO2)c1sccc1Cl.
What is the InChIKey of (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
The InChIKey is OEMABLPJYYKGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c14-9-4-7-18-13(9)11(15)8-2-1-3-10-12(8)17-6-5-16-10/h1-4,7,11H,5-6,15H2.
What are the key properties of (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
(3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine has a molecular weight of 281.76 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine is sourced from PubChem (CID 107361835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).