N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride

C13H14ClNO2S — CID 15945345

IUPACN-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride
SMILESCl.c1csc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C13H13NO2S.ClH/c1-2-11(17-7-1)9-14-10-3-4-12-13(8-10)16-6-5-15-12;/h1-4,7-8,14H,5-6,9H2;1H
InChIKeyAUFMGHUXUMDYEE-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.55
Rot. Bonds3

About N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride

N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride (PubChem CID 15945345) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride
PubChem CID15945345
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC NameN-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride
SMILESCl.c1csc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C13H13NO2S.ClH/c1-2-11(17-7-1)9-14-10-3-4-12-13(8-10)16-6-5-15-12;/h1-4,7-8,14H,5-6,9H2;1H
InChIKeyAUFMGHUXUMDYEE-UHFFFAOYSA-N
XLogP3.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
CID 2121892
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophenesulfonamide
CID 713129
N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)thiophene-2-carboxamide
CID 2810390
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 4961817
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 2440523
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-N'-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiophen-2-ylmethyl-oxalamide
CID 3221308
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-thienylsulfonyl)amino]acetamide
CID 3245300
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylthiophene-2-carboxamide
CID 4012023
N-(3,4-dimethoxyphenyl)-N'-(2-thienylmethyl)thiourea
CID 971756
3,4-Dimethoxy-N-((5-nitrothiophen-2-yl)methyl)aniline
CID 784311
2-(2-Amino-phenylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 859486
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-thiophenecarboxamide
CID 6460151

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride?
The IUPAC name of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride (CID 15945345) is N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride is Cl.c1csc(CNc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride?
The InChIKey is AUFMGHUXUMDYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S.ClH/c1-2-11(17-7-1)9-14-10-3-4-12-13(8-10)16-6-5-15-12;/h1-4,7-8,14H,5-6,9H2;1H.
What are the key properties of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride?
N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride has a molecular weight of 283.78 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride is sourced from PubChem (CID 15945345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).