N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline

C17H19NOS — CID 79223316

IUPACN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NCC1CSc2ccccc21
InChIInChI=1S/C17H19NOS/c1-12-7-8-16(19-2)15(9-12)18-10-13-11-20-17-6-4-3-5-14(13)17/h3-9,13,18H,10-11H2,1-2H3
InChIKeyIKSODFUEBIYBEI-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.31
Rot. Bonds4

About N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline (PubChem CID 79223316) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline
PubChem CID79223316
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NCC1CSc2ccccc21
InChIInChI=1S/C17H19NOS/c1-12-7-8-16(19-2)15(9-12)18-10-13-11-20-17-6-4-3-5-14(13)17/h3-9,13,18H,10-11H2,1-2H3
InChIKeyIKSODFUEBIYBEI-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline
CID 79221632
N-(cyclopentylmethyl)-2-methoxy-5-methylaniline
CID 61344463
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(2-methoxy-5-methylphenyl)ethanol
CID 105083639
2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid
CID 79205566
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 79206268
5-bromo-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 63771421
4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline
CID 79221398
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylcyclopentan-1-amine
CID 79220613
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 8799527
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899475

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline (CID 79223316) is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline is COc1ccc(C)cc1NCC1CSc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline?
The InChIKey is IKSODFUEBIYBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12-7-8-16(19-2)15(9-12)18-10-13-11-20-17-6-4-3-5-14(13)17/h3-9,13,18H,10-11H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline?
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline has a molecular weight of 285.41 g/mol, XLogP of 4.31, 4 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)-2-methoxy-5-methylaniline is sourced from PubChem (CID 79223316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).