N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine

C18H21NOS — CID 79206268

IUPACN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CSc3ccccc32)cc1
InChIInChI=1S/C18H21NOS/c1-13(14-7-9-16(20-2)10-8-14)19-11-15-12-21-18-6-4-3-5-17(15)18/h3-10,13,15,19H,11-12H2,1-2H3
InChIKeyKCMOXETURJFBKU-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.24
Rot. Bonds5

About N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine (PubChem CID 79206268) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine
PubChem CID79206268
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CSc3ccccc32)cc1
InChIInChI=1S/C18H21NOS/c1-13(14-7-9-16(20-2)10-8-14)19-11-15-12-21-18-6-4-3-5-17(15)18/h3-10,13,15,19H,11-12H2,1-2H3
InChIKeyKCMOXETURJFBKU-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methoxy-3-methylbutan-2-amine
CID 79220704
(1S)-N-(cyclobutylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371090
(1S)-N-(cyclohexylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371290
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-pyridin-2-ylethanamine
CID 79221155
1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
CID 79244267
2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline
CID 79221632
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine
CID 79220614
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
[2,3-dihydro-1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]hydrazine
CID 105286232
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-phenylpropan-1-amine
CID 104591357
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine (CID 79206268) is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine is COc1ccc(C(C)NCC2CSc3ccccc32)cc1.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine?
The InChIKey is KCMOXETURJFBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13(14-7-9-16(20-2)10-8-14)19-11-15-12-21-18-6-4-3-5-17(15)18/h3-10,13,15,19H,11-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine?
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine has a molecular weight of 299.44 g/mol, XLogP of 4.24, 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-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 79206268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).