N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine

C16H23NOS — CID 115641639

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine
SMILESCC1(C)Cc2cccc(CNC3CCSCC3)c2O1
InChIInChI=1S/C16H23NOS/c1-16(2)10-12-4-3-5-13(15(12)18-16)11-17-14-6-8-19-9-7-14/h3-5,14,17H,6-11H2,1-2H3
InChIKeyYEAPBEZPWJZEKE-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.39
Rot. Bonds3

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine (PubChem CID 115641639) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine
PubChem CID115641639
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine
SMILESCC1(C)Cc2cccc(CNC3CCSCC3)c2O1
InChIInChI=1S/C16H23NOS/c1-16(2)10-12-4-3-5-13(15(12)18-16)11-17-14-6-8-19-9-7-14/h3-5,14,17H,6-11H2,1-2H3
InChIKeyYEAPBEZPWJZEKE-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclohexanamine
CID 64509473
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylcyclohexan-1-amine
CID 64506591
1-(2,2-difluoroethyl)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-amine
CID 126769654
1,1-dicyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]methanamine
CID 64508357
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine
CID 126777889
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611655
1-cyclohexyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64508824
[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone
CID 126793331
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600345
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
2-cyclopentyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64507929
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-4-methylaniline
CID 64509256

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine (CID 115641639) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine is CC1(C)Cc2cccc(CNC3CCSCC3)c2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine?
The InChIKey is YEAPBEZPWJZEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-16(2)10-12-4-3-5-13(15(12)18-16)11-17-14-6-8-19-9-7-14/h3-5,14,17H,6-11H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine has a molecular weight of 277.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine is sourced from PubChem (CID 115641639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).