2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine

C14H21NO2S — CID 113429660

IUPAC2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine
SMILESCC1(C)OCC(NC2CCCc3sccc32)CO1
InChIInChI=1S/C14H21NO2S/c1-14(2)16-8-10(9-17-14)15-12-4-3-5-13-11(12)6-7-18-13/h6-7,10,12,15H,3-5,8-9H2,1-2H3
InChIKeyGHHQFQAFAVBSDO-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.87
Rot. Bonds2

About 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine

2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine (PubChem CID 113429660) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine
PubChem CID113429660
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine
SMILESCC1(C)OCC(NC2CCCc3sccc32)CO1
InChIInChI=1S/C14H21NO2S/c1-14(2)16-8-10(9-17-14)15-12-4-3-5-13-11(12)6-7-18-13/h6-7,10,12,15H,3-5,8-9H2,1-2H3
InChIKeyGHHQFQAFAVBSDO-UHFFFAOYSA-N
XLogP2.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine with MolForge

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Related Compounds

N-(3,3,5,5-tetramethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115998919
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79899872
N-(4-tert-butylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63476354
1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-3-amine
CID 62841966
N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 79948113
N-(3-methoxy-2,2-dimethylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 113262606
1-cyclopropyl-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 115727494
N-(4-propylcycloheptyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65091134
N-(2-ethylcyclopropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783841
N-[3-(3-fluorophenyl)cyclobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842173
1-[2-(dimethylamino)ethyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
CID 71916232
N-[(1R)-1-cyclopentylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81393881

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine (CID 113429660) is 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine is CC1(C)OCC(NC2CCCc3sccc32)CO1.
What is the InChIKey of 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine?
The InChIKey is GHHQFQAFAVBSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2)16-8-10(9-17-14)15-12-4-3-5-13-11(12)6-7-18-13/h6-7,10,12,15H,3-5,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine?
2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine has a molecular weight of 267.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine is sourced from PubChem (CID 113429660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).