2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile

C15H13ClN2O2S — CID 61006582

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
SMILESN#CC(NCc1cccs1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H13ClN2O2S/c16-12-6-10(7-14-15(12)20-4-3-19-14)13(8-17)18-9-11-2-1-5-21-11/h1-2,5-7,13,18H,3-4,9H2
InChIKeyHAVSVEOOGUECIZ-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.53
Rot. Bonds4

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile (PubChem CID 61006582) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
PubChem CID61006582
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
SMILESN#CC(NCc1cccs1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H13ClN2O2S/c16-12-6-10(7-14-15(12)20-4-3-19-14)13(8-17)18-9-11-2-1-5-21-11/h1-2,5-7,13,18H,3-4,9H2
InChIKeyHAVSVEOOGUECIZ-UHFFFAOYSA-N
XLogP3.53
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62585892
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile
CID 43143762
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
2-(3,5-difluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 106528833
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol
CID 65150505
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(thiophen-2-ylmethylamino)acetonitrile
CID 115350886
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61005238
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
2-(2-chloro-6-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 54887515
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581
2-(2-chloro-6-methoxyphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 104816461

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile (CID 61006582) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile is N#CC(NCc1cccs1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The InChIKey is HAVSVEOOGUECIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-12-6-10(7-14-15(12)20-4-3-19-14)13(8-17)18-9-11-2-1-5-21-11/h1-2,5-7,13,18H,3-4,9H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile has a molecular weight of 320.80 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 61006582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).