N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine

C14H21NOS — CID 63378459

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C14H21NOS/c1-14(2)9-12-8-11(4-5-13(12)16-14)10-15-6-7-17-3/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyVQZCLJVUFJMGFH-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.85
Rot. Bonds5

About N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine (PubChem CID 63378459) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
PubChem CID63378459
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C14H21NOS/c1-14(2)9-12-8-11(4-5-13(12)16-14)10-15-6-7-17-3/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyVQZCLJVUFJMGFH-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 115614218
N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide
CID 63271377
3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115639598
2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine
CID 115645149
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 63270799
2-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethoxy]acetamide
CID 106235576
2-(cyclopenten-1-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]ethanamine
CID 106169576
2-(cyclohexen-1-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]ethanamine
CID 63420843
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 119122037
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpropan-2-amine
CID 63270797

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine (CID 63378459) is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine is CSCCNCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine?
The InChIKey is VQZCLJVUFJMGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-14(2)9-12-8-11(4-5-13(12)16-14)10-15-6-7-17-3/h4-5,8,15H,6-7,9-10H2,1-3H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine?
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine has a molecular weight of 251.39 g/mol, XLogP of 2.85, 5 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-5-yl)methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 63378459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).