1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine

C18H25NOS — CID 80725869

IUPAC1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCc1c(C(C)NCC2(C)CCCS2)oc2ccccc12
InChIInChI=1S/C18H25NOS/c1-4-14-15-8-5-6-9-16(15)20-17(14)13(2)19-12-18(3)10-7-11-21-18/h5-6,8-9,13,19H,4,7,10-12H2,1-3H3
InChIKeyADNXUJWOOINTMA-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.93
Rot. Bonds5

About 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine

1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine (PubChem CID 80725869) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
PubChem CID80725869
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCc1c(C(C)NCC2(C)CCCS2)oc2ccccc12
InChIInChI=1S/C18H25NOS/c1-4-14-15-8-5-6-9-16(15)20-17(14)13(2)19-12-18(3)10-7-11-21-18/h5-6,8-9,13,19H,4,7,10-12H2,1-3H3
InChIKeyADNXUJWOOINTMA-UHFFFAOYSA-N
XLogP4.93
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]naphthalen-1-ol
CID 80725546
N-[1-(3-ethyl-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43099760
N-[1-(3-ethyl-1-benzofuran-2-yl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 114544145
N-[1-(3-ethyl-1-benzofuran-2-yl)ethyl]cyclobutanamine
CID 55067360
1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80527896
N-[(2-methylthiolan-2-yl)methyl]-1-phenylpropan-1-amine
CID 80527869
N',N'-diethyl-N-[1-(3-ethyl-1-benzofuran-2-yl)ethyl]ethane-1,2-diamine
CID 43108977
1-(3-ethyl-1-benzofuran-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43204821
N-[1-(3-ethyl-1-benzofuran-2-yl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 104578869
1-(furan-3-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80725439
3-[1-(3-ethyl-1-benzofuran-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 103921055
2-[1-(3-ethyl-1-benzofuran-2-yl)ethylamino]ethanesulfonamide
CID 43551834

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine (CID 80725869) is 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine is CCc1c(C(C)NCC2(C)CCCS2)oc2ccccc12.
What is the InChIKey of 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The InChIKey is ADNXUJWOOINTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-4-14-15-8-5-6-9-16(15)20-17(14)13(2)19-12-18(3)10-7-11-21-18/h5-6,8-9,13,19H,4,7,10-12H2,1-3H3.
What are the key properties of 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine has a molecular weight of 303.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 80725869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).