2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine

C12H21NS — CID 102837813

IUPAC2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine
SMILESCCCNCC(C)Cc1ccsc1C
InChIInChI=1S/C12H21NS/c1-4-6-13-9-10(2)8-12-5-7-14-11(12)3/h5,7,10,13H,4,6,8-9H2,1-3H3
InChIKeyQWUAPILZUGCESH-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.23
Rot. Bonds6

About 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine

2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine (PubChem CID 102837813) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine
PubChem CID102837813
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine
SMILESCCCNCC(C)Cc1ccsc1C
InChIInChI=1S/C12H21NS/c1-4-6-13-9-10(2)8-12-5-7-14-11(12)3/h5,7,10,13H,4,6,8-9H2,1-3H3
InChIKeyQWUAPILZUGCESH-UHFFFAOYSA-N
XLogP3.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.23
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 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine?
The IUPAC name of 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine (CID 102837813) is 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine?
The canonical SMILES for 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine is CCCNCC(C)Cc1ccsc1C.
What is the InChIKey of 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine?
The InChIKey is QWUAPILZUGCESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-4-6-13-9-10(2)8-12-5-7-14-11(12)3/h5,7,10,13H,4,6,8-9H2,1-3H3.
What are the key properties of 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine?
2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine has a molecular weight of 211.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylthiophen-3-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 102837813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).