N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine

C13H21NOS — CID 79365098

IUPACN-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine
SMILESCCCNCC1CCCOC1c1cccs1
InChIInChI=1S/C13H21NOS/c1-2-7-14-10-11-5-3-8-15-13(11)12-6-4-9-16-12/h4,6,9,11,13-14H,2-3,5,7-8,10H2,1H3
InChIKeyHNYIXLBKLICXCM-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.22
Rot. Bonds5

About N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine

N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine (PubChem CID 79365098) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine
PubChem CID79365098
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine
SMILESCCCNCC1CCCOC1c1cccs1
InChIInChI=1S/C13H21NOS/c1-2-7-14-10-11-5-3-8-15-13(11)12-6-4-9-16-12/h4,6,9,11,13-14H,2-3,5,7-8,10H2,1H3
InChIKeyHNYIXLBKLICXCM-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.22
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-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine (CID 79365098) is N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine is CCCNCC1CCCOC1c1cccs1.
What is the InChIKey of N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine?
The InChIKey is HNYIXLBKLICXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-2-7-14-10-11-5-3-8-15-13(11)12-6-4-9-16-12/h4,6,9,11,13-14H,2-3,5,7-8,10H2,1H3.
What are the key properties of N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine?
N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 79365098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).