N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine

C18H21NOS — CID 66365411

IUPACN-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCC2Cc3ccccc3O2)c1
InChIInChI=1S/C18H21NOS/c1-2-19-12-14-6-5-8-17(10-14)21-13-16-11-15-7-3-4-9-18(15)20-16/h3-10,16,19H,2,11-13H2,1H3
InChIKeyRSOYTCZMFOTDIL-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.89
Rot. Bonds6

About N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine

N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 66365411) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID66365411
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCC2Cc3ccccc3O2)c1
InChIInChI=1S/C18H21NOS/c1-2-19-12-14-6-5-8-17(10-14)21-13-16-11-15-7-3-4-9-18(15)20-16/h3-10,16,19H,2,11-13H2,1H3
InChIKeyRSOYTCZMFOTDIL-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]ethanol
CID 66365412
[3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]phenyl]methanol
CID 66359946
N-[[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrrol-3-yl]methyl]ethanamine
CID 66406529
2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
CID 79149379
N-benzyl-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 19063201
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 66349608
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(3-fluoro-4-methylphenyl)methyl]methanamine
CID 63646715
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
5-fluoro-2-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 147180543
N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66347067

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine (CID 66365411) is N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine is CCNCc1cccc(SCC2Cc3ccccc3O2)c1.
What is the InChIKey of N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is RSOYTCZMFOTDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-2-19-12-14-6-5-8-17(10-14)21-13-16-11-15-7-3-4-9-18(15)20-16/h3-10,16,19H,2,11-13H2,1H3.
What are the key properties of N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine?
N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 299.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 66365411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).