N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine

C13H19NS — CID 117203804

IUPACN-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine
SMILESCNCCCc1ccc2c(c1)SCC2C
InChIInChI=1S/C13H19NS/c1-10-9-15-13-8-11(4-3-7-14-2)5-6-12(10)13/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyXREQUBJCJBUOEF-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.05
Rot. Bonds4

About N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine

N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine (PubChem CID 117203804) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine
PubChem CID117203804
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine
SMILESCNCCCc1ccc2c(c1)SCC2C
InChIInChI=1S/C13H19NS/c1-10-9-15-13-8-11(4-3-7-14-2)5-6-12(10)13/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyXREQUBJCJBUOEF-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine (CID 117203804) is N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine is CNCCCc1ccc2c(c1)SCC2C.
What is the InChIKey of N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine?
The InChIKey is XREQUBJCJBUOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-9-15-13-8-11(4-3-7-14-2)5-6-12(10)13/h5-6,8,10,14H,3-4,7,9H2,1-2H3.
What are the key properties of N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine?
N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine has a molecular weight of 221.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine is sourced from PubChem (CID 117203804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).