N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine

C13H17NS — CID 117196659

IUPACN-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine
SMILESCNCCCc1cc2cccc(C)c2s1
InChIInChI=1S/C13H17NS/c1-10-5-3-6-11-9-12(15-13(10)11)7-4-8-14-2/h3,5-6,9,14H,4,7-8H2,1-2H3
InChIKeyIMAUKSUFZZSLSI-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.36
Rot. Bonds4

About N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine

N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine (PubChem CID 117196659) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine
PubChem CID117196659
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC NameN-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine
SMILESCNCCCc1cc2cccc(C)c2s1
InChIInChI=1S/C13H17NS/c1-10-5-3-6-11-9-12(15-13(10)11)7-4-8-14-2/h3,5-6,9,14H,4,7-8H2,1-2H3
InChIKeyIMAUKSUFZZSLSI-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.36
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-(7-methyl-1-benzothiophen-2-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine (CID 117196659) is N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine is CNCCCc1cc2cccc(C)c2s1.
What is the InChIKey of N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine?
The InChIKey is IMAUKSUFZZSLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-10-5-3-6-11-9-12(15-13(10)11)7-4-8-14-2/h3,5-6,9,14H,4,7-8H2,1-2H3.
What are the key properties of N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine?
N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine has a molecular weight of 219.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(7-methyl-1-benzothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 117196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).