N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine

C16H21NOS — CID 62566172

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine
SMILESCc1ccsc1CNCCOC(C)c1ccccc1
InChIInChI=1S/C16H21NOS/c1-13-8-11-19-16(13)12-17-9-10-18-14(2)15-6-4-3-5-7-15/h3-8,11,14,17H,9-10,12H2,1-2H3
InChIKeyBEPGKRMWNLCOMT-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.92
Rot. Bonds7

About N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine

N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine (PubChem CID 62566172) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine
PubChem CID62566172
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine
SMILESCc1ccsc1CNCCOC(C)c1ccccc1
InChIInChI=1S/C16H21NOS/c1-13-8-11-19-16(13)12-17-9-10-18-14(2)15-6-4-3-5-7-15/h3-8,11,14,17H,9-10,12H2,1-2H3
InChIKeyBEPGKRMWNLCOMT-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.92
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 N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine (CID 62566172) is N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine is Cc1ccsc1CNCCOC(C)c1ccccc1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine?
The InChIKey is BEPGKRMWNLCOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-13-8-11-19-16(13)12-17-9-10-18-14(2)15-6-4-3-5-7-15/h3-8,11,14,17H,9-10,12H2,1-2H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine?
N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine has a molecular weight of 275.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenylethoxy)ethanamine is sourced from PubChem (CID 62566172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).