2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine

C17H25NOS — CID 104542585

IUPAC2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine
SMILESCNC(CSC1CCCCC1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H25NOS/c1-18-16(12-20-15-5-3-2-4-6-15)13-7-8-17-14(11-13)9-10-19-17/h7-8,11,15-16,18H,2-6,9-10,12H2,1H3
InChIKeyLVMOVVIKFIMWDD-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.95
Rot. Bonds5

About 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine

2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine (PubChem CID 104542585) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine
PubChem CID104542585
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine
SMILESCNC(CSC1CCCCC1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H25NOS/c1-18-16(12-20-15-5-3-2-4-6-15)13-7-8-17-14(11-13)9-10-19-17/h7-8,11,15-16,18H,2-6,9-10,12H2,1H3
InChIKeyLVMOVVIKFIMWDD-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylethanamine
CID 104542586
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 105180217
2-cyclohexyl-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylethanamine
CID 61028266
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 116947980
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine
CID 104542648
2-cyclopentylsulfanyl-1-(4-fluorophenyl)-N-methylethanamine
CID 65138724
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-dioxolan-2-yl)-N-methylethanamine
CID 103547142
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N',N'-trimethylpropane-1,3-diamine
CID 104542785
N-(2-cyclohexylethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 63450791
2-cyclopentylsulfanyl-1-(2,3-dihydro-1-benzofuran-7-yl)-N-methylethanamine
CID 114745490
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpent-3-yn-1-amine
CID 115819330
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylnonan-1-amine
CID 65450080

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine?
The IUPAC name of 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine (CID 104542585) is 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine?
The canonical SMILES for 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine is CNC(CSC1CCCCC1)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine?
The InChIKey is LVMOVVIKFIMWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-18-16(12-20-15-5-3-2-4-6-15)13-7-8-17-14(11-13)9-10-19-17/h7-8,11,15-16,18H,2-6,9-10,12H2,1H3.
What are the key properties of 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine?
2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine has a molecular weight of 291.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine is sourced from PubChem (CID 104542585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).