2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

C13H19NOS — CID 115763792

IUPAC2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCC1=CCOCC1
InChIInChI=1S/C13H19NOS/c1-11-5-9-16-13(11)10-14-6-2-12-3-7-15-8-4-12/h3,5,9,14H,2,4,6-8,10H2,1H3
InChIKeyWQNLXUDIUWVPIU-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.88
Rot. Bonds5

About 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 115763792) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID115763792
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCC1=CCOCC1
InChIInChI=1S/C13H19NOS/c1-11-5-9-16-13(11)10-14-6-2-12-3-7-15-8-4-12/h3,5,9,14H,2,4,6-8,10H2,1H3
InChIKeyWQNLXUDIUWVPIU-UHFFFAOYSA-N
XLogP2.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 104624941
N-[(3-methylthiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744500
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfanylethanamine
CID 62579245
N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 78860782
2-[[2-(cyclopenten-1-yl)ethylamino]methyl]thiophen-3-amine
CID 106170276
2-(3-methylthiophen-2-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115897921
N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
CID 63153946
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 113336269
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine
CID 155896011
2-[(3-methylthiophen-2-yl)methylamino]acetaldehyde
CID 115223017
N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518387

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 115763792) is 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is Cc1ccsc1CNCCC1=CCOCC1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is WQNLXUDIUWVPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-11-5-9-16-13(11)10-14-6-2-12-3-7-15-8-4-12/h3,5,9,14H,2,4,6-8,10H2,1H3.
What are the key properties of 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 237.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 115763792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).