(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine

C18H21NOS — CID 107293403

IUPAC(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(C(N)c2ccc3c(c2)C(C)(C)CO3)cc1
InChIInChI=1S/C18H21NOS/c1-18(2)11-20-16-9-6-13(10-15(16)18)17(19)12-4-7-14(21-3)8-5-12/h4-10,17H,11,19H2,1-3H3
InChIKeyWJAHWWKKDDUQII-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.13
Rot. Bonds3

About (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine

(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine (PubChem CID 107293403) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine
PubChem CID107293403
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(C(N)c2ccc3c(c2)C(C)(C)CO3)cc1
InChIInChI=1S/C18H21NOS/c1-18(2)11-20-16-9-6-13(10-15(16)18)17(19)12-4-7-14(21-3)8-5-12/h4-10,17H,11,19H2,1-3H3
InChIKeyWJAHWWKKDDUQII-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-dimethyl-2H-1-benzofuran-5-yl)-(5-methylfuran-3-yl)methanamine
CID 107293503
(5-chlorofuran-2-yl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293504
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine
CID 107293573
(2-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293441
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4,5-dimethylthiophen-2-yl)methanamine
CID 107293519
cyclobutyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293439
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine
CID 107293547
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(4-fluorophenyl)ethanamine
CID 107293570
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294572

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine?
The IUPAC name of (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine (CID 107293403) is (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine.
What is the SMILES notation for (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine?
The canonical SMILES for (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine is CSc1ccc(C(N)c2ccc3c(c2)C(C)(C)CO3)cc1.
What is the InChIKey of (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine?
The InChIKey is WJAHWWKKDDUQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-18(2)11-20-16-9-6-13(10-15(16)18)17(19)12-4-7-14(21-3)8-5-12/h4-10,17H,11,19H2,1-3H3.
What are the key properties of (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine?
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine has a molecular weight of 299.44 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 107293403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).