N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine

C13H17NOS — CID 81345629

IUPACN-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC1(CNC2CSc3ccccc32)COC1
InChIInChI=1S/C13H17NOS/c1-13(8-15-9-13)7-14-11-6-16-12-5-3-2-4-10(11)12/h2-5,11,14H,6-9H2,1H3
InChIKeyUBLMAYROUBZHCB-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.46
Rot. Bonds3

About N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine

N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 81345629) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID81345629
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameN-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC1(CNC2CSc3ccccc32)COC1
InChIInChI=1S/C13H17NOS/c1-13(8-15-9-13)7-14-11-6-16-12-5-3-2-4-10(11)12/h2-5,11,14H,6-9H2,1H3
InChIKeyUBLMAYROUBZHCB-UHFFFAOYSA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,3-dihydro-1-benzothiophen-3-ylamino)methyl]cyclopentan-1-ol
CID 81345434
[1-[(2,3-dihydro-1-benzothiophen-3-ylamino)methyl]cyclohexyl]methanol
CID 112551302
2-(2,3-dihydro-1-benzothiophen-3-ylamino)ethanol
CID 81302336
N-[[2-(methoxymethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 81301919
N-(2,3-dihydro-1-benzothiophen-3-yl)-2,2,6,6-tetramethylpiperidin-4-amine
CID 81301136
4-bromo-N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 103846471
4-fluoro-N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 79491863
N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 115732522
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 106370727
N-pentan-3-yl-2,3-dihydro-1-benzothiophen-3-amine
CID 81302250
N-(2,2-dimethylcyclopentyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 81338414
N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 115719938

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine (CID 81345629) is N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine is CC1(CNC2CSc3ccccc32)COC1.
What is the InChIKey of N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is UBLMAYROUBZHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(8-15-9-13)7-14-11-6-16-12-5-3-2-4-10(11)12/h2-5,11,14H,6-9H2,1H3.
What are the key properties of N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine?
N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 235.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 81345629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).