2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

C12H21NOS — CID 60957602

IUPAC2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCOCC(C)C
InChIInChI=1S/C12H21NOS/c1-10(2)9-14-6-5-13-8-12-11(3)4-7-15-12/h4,7,10,13H,5-6,8-9H2,1-3H3
InChIKeyBRTIBYLFGYPESH-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.82
Rot. Bonds7

About 2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 60957602) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID60957602
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCOCC(C)C
InChIInChI=1S/C12H21NOS/c1-10(2)9-14-6-5-13-8-12-11(3)4-7-15-12/h4,7,10,13H,5-6,8-9H2,1-3H3
InChIKeyBRTIBYLFGYPESH-UHFFFAOYSA-N
XLogP2.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 60957602) is 2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is Cc1ccsc1CNCCOCC(C)C.
What is the InChIKey of 2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is BRTIBYLFGYPESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-10(2)9-14-6-5-13-8-12-11(3)4-7-15-12/h4,7,10,13H,5-6,8-9H2,1-3H3.
What are the key properties of 2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 227.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 60957602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).