3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine

C17H27NS — CID 79221584

IUPAC3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(C)C(CC1CSc2ccccc21)C(C)C
InChIInChI=1S/C17H27NS/c1-5-18-13(4)16(12(2)3)10-14-11-19-17-9-7-6-8-15(14)17/h6-9,12-14,16,18H,5,10-11H2,1-4H3
InChIKeyNYXUWMBMIVRXBP-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.54
Rot. Bonds6

About 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine

3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine (PubChem CID 79221584) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine
PubChem CID79221584
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(C)C(CC1CSc2ccccc21)C(C)C
InChIInChI=1S/C17H27NS/c1-5-18-13(4)16(12(2)3)10-14-11-19-17-9-7-6-8-15(14)17/h6-9,12-14,16,18H,5,10-11H2,1-4H3
InChIKeyNYXUWMBMIVRXBP-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine (CID 79221584) is 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine is CCNC(C)C(CC1CSc2ccccc21)C(C)C.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine?
The InChIKey is NYXUWMBMIVRXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-5-18-13(4)16(12(2)3)10-14-11-19-17-9-7-6-8-15(14)17/h6-9,12-14,16,18H,5,10-11H2,1-4H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine?
3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine has a molecular weight of 277.48 g/mol, XLogP of 4.54, 6 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-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine is sourced from PubChem (CID 79221584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).