N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine

C18H21NOS — CID 61004141

IUPACN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCC2Cc3ccccc3O2)cc1
InChIInChI=1S/C18H21NOS/c1-13(14-7-9-17(21-2)10-8-14)19-12-16-11-15-5-3-4-6-18(15)20-16/h3-10,13,16,19H,11-12H2,1-2H3
InChIKeyJLVUVKHYCNSFNG-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.06
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine (PubChem CID 61004141) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
PubChem CID61004141
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCC2Cc3ccccc3O2)cc1
InChIInChI=1S/C18H21NOS/c1-13(14-7-9-17(21-2)10-8-14)19-12-16-11-15-5-3-4-6-18(15)20-16/h3-10,13,16,19H,11-12H2,1-2H3
InChIKeyJLVUVKHYCNSFNG-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-phenylethanamine
CID 79036025
(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81365797
1-(3-bromophenyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 61003691
1-(5-bromofuran-2-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 104652832
(1S)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66364892
(2S)-2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)propane-1,2-diamine
CID 104867584
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66392619
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(3-methylpyrazin-2-yl)ethanamine
CID 102612385
4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine
CID 83186640
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)hexan-2-amine
CID 54895979
3-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 66349179
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine (CID 61004141) is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine is CSc1ccc(C(C)NCC2Cc3ccccc3O2)cc1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The InChIKey is JLVUVKHYCNSFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13(14-7-9-17(21-2)10-8-14)19-12-16-11-15-5-3-4-6-18(15)20-16/h3-10,13,16,19H,11-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine has a molecular weight of 299.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 61004141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).