4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine

C13H19NS — CID 79224330

IUPAC4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine
SMILESCNCCCCC1Cc2ccccc2S1
InChIInChI=1S/C13H19NS/c1-14-9-5-4-7-12-10-11-6-2-3-8-13(11)15-12/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3
InChIKeyIDEYLJMZQZWGKB-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.09
Rot. Bonds5

About 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine

4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine (PubChem CID 79224330) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine
PubChem CID79224330
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine
SMILESCNCCCCC1Cc2ccccc2S1
InChIInChI=1S/C13H19NS/c1-14-9-5-4-7-12-10-11-6-2-3-8-13(11)15-12/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3
InChIKeyIDEYLJMZQZWGKB-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine
CID 79221909
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pentan-1-amine
CID 79213710
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
6-(2,3-dihydro-1-benzothiophen-2-yl)hexan-3-one
CID 79224746
N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
CID 117200613
6-(2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethyl-N-propylhexan-3-amine
CID 79206748
3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methyl-1-phenylpropan-1-amine
CID 79227438
4-(2,3-dihydro-1-benzothiophen-2-yl)-N,2,3-trimethylbutan-1-amine
CID 81016217
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 79224662
N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine
CID 79221945

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine (CID 79224330) is 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine is CNCCCCC1Cc2ccccc2S1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine?
The InChIKey is IDEYLJMZQZWGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-14-9-5-4-7-12-10-11-6-2-3-8-13(11)15-12/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3.
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine?
4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine has a molecular weight of 221.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 79224330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).