(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine

C13H17NS — CID 104843312

IUPAC(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine
SMILESCCc1c(CN)sc2c(C)cc(C)cc12
InChIInChI=1S/C13H17NS/c1-4-10-11-6-8(2)5-9(3)13(11)15-12(10)7-14/h5-6H,4,7,14H2,1-3H3
InChIKeyBTWQRSLLAZGVBU-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.54
Rot. Bonds2

About (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine

(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine (PubChem CID 104843312) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine
PubChem CID104843312
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine
SMILESCCc1c(CN)sc2c(C)cc(C)cc12
InChIInChI=1S/C13H17NS/c1-4-10-11-6-8(2)5-9(3)13(11)15-12(10)7-14/h5-6H,4,7,14H2,1-3H3
InChIKeyBTWQRSLLAZGVBU-UHFFFAOYSA-N
XLogP3.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine (CID 104843312) is (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine is CCc1c(CN)sc2c(C)cc(C)cc12.
What is the InChIKey of (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine?
The InChIKey is BTWQRSLLAZGVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-4-10-11-6-8(2)5-9(3)13(11)15-12(10)7-14/h5-6H,4,7,14H2,1-3H3.
What are the key properties of (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine?
(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine has a molecular weight of 219.35 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 104843312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).