2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine

C15H23NOS — CID 106701442

IUPAC2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine
SMILESCSCCCCNC1c2ccccc2OC1(C)C
InChIInChI=1S/C15H23NOS/c1-15(2)14(16-10-6-7-11-18-3)12-8-4-5-9-13(12)17-15/h4-5,8-9,14,16H,6-7,10-11H2,1-3H3
InChIKeyMCIBSEFIENHUOV-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.63
Rot. Bonds6

About 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine

2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine (PubChem CID 106701442) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine
PubChem CID106701442
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine
SMILESCSCCCCNC1c2ccccc2OC1(C)C
InChIInChI=1S/C15H23NOS/c1-15(2)14(16-10-6-7-11-18-3)12-8-4-5-9-13(12)17-15/h4-5,8-9,14,16H,6-7,10-11H2,1-3H3
InChIKeyMCIBSEFIENHUOV-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.63
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

6-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]hexan-1-ol
CID 107849705
N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106209887
3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol
CID 106309576
N-(2,2-dimethyl-3H-1-benzofuran-3-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 106701120
2,2-dimethyl-N-[(E)-pent-3-enyl]-3H-1-benzofuran-3-amine
CID 106701422
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N,N-dimethylethanesulfonamide
CID 106336127
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N-ethylethanesulfonamide
CID 106334729
N-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701215
N-(2-cyclohexyloxyethyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701163
N-(2-bromoprop-2-enyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701421
N-(2-methoxy-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701414
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N-methylacetamide
CID 106700860

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine?
The IUPAC name of 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine (CID 106701442) is 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine.
What is the SMILES notation for 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine?
The canonical SMILES for 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine is CSCCCCNC1c2ccccc2OC1(C)C.
What is the InChIKey of 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine?
The InChIKey is MCIBSEFIENHUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-15(2)14(16-10-6-7-11-18-3)12-8-4-5-9-13(12)17-15/h4-5,8-9,14,16H,6-7,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine?
2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine has a molecular weight of 265.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine is sourced from PubChem (CID 106701442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).