3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine

C13H19NS — CID 168764108

IUPAC3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1ccc2c(c1)CCS2
InChIInChI=1S/C13H19NS/c1-9(10(2)14-3)11-4-5-13-12(8-11)6-7-15-13/h4-5,8-10,14H,6-7H2,1-3H3
InChIKeyNFYJMROZVLSJAP-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.05
Rot. Bonds3

About 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine

3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine (PubChem CID 168764108) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine
PubChem CID168764108
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1ccc2c(c1)CCS2
InChIInChI=1S/C13H19NS/c1-9(10(2)14-3)11-4-5-13-12(8-11)6-7-15-13/h4-5,8-10,14H,6-7H2,1-3H3
InChIKeyNFYJMROZVLSJAP-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid
CID 70567084
1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine
CID 168764178
3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine
CID 168764149
2-cyclobutyl-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)ethanol
CID 168764081
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961411
3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine
CID 168763853
3-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)pentan-3-ol
CID 168763964
2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol
CID 168764012
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
CID 116857043
2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol
CID 168764005
N'-cyclopropyl-1-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylethane-1,2-diamine
CID 116950660

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine (CID 168764108) is 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine is CNC(C)C(C)c1ccc2c(c1)CCS2.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine?
The InChIKey is NFYJMROZVLSJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-9(10(2)14-3)11-4-5-13-12(8-11)6-7-15-13/h4-5,8-10,14H,6-7H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine?
3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine has a molecular weight of 221.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine is sourced from PubChem (CID 168764108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).