2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine

C17H26N2OS — CID 64509496

IUPAC2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)Cc2cccc(C(CN)N3CCCSCC3)c2O1
InChIInChI=1S/C17H26N2OS/c1-17(2)11-13-5-3-6-14(16(13)20-17)15(12-18)19-7-4-9-21-10-8-19/h3,5-6,15H,4,7-12,18H2,1-2H3
InChIKeyVCKDLAVBWFRHKS-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.84
Rot. Bonds3

About 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine (PubChem CID 64509496) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine
PubChem CID64509496
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)Cc2cccc(C(CN)N3CCCSCC3)c2O1
InChIInChI=1S/C17H26N2OS/c1-17(2)11-13-5-3-6-14(16(13)20-17)15(12-18)19-7-4-9-21-10-8-19/h3,5-6,15H,4,7-12,18H2,1-2H3
InChIKeyVCKDLAVBWFRHKS-UHFFFAOYSA-N
XLogP2.84
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine (CID 64509496) is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine is CC1(C)Cc2cccc(C(CN)N3CCCSCC3)c2O1.
What is the InChIKey of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
The InChIKey is VCKDLAVBWFRHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-17(2)11-13-5-3-6-14(16(13)20-17)15(12-18)19-7-4-9-21-10-8-19/h3,5-6,15H,4,7-12,18H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine has a molecular weight of 306.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 64509496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).