N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine

C18H33NOS — CID 80719994

IUPACN-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCCCCCCOCc1cc(CNCCC)sc1C
InChIInChI=1S/C18H33NOS/c1-4-6-7-8-9-10-12-20-15-17-13-18(21-16(17)3)14-19-11-5-2/h13,19H,4-12,14-15H2,1-3H3
InChIKeyACAXIPPMKZXQHK-UHFFFAOYSA-N
MW311.54 g/mol
LogP5.43
Rot. Bonds13

About N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine

N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 80719994) has the molecular formula C18H33NOS and a molecular weight of 311.54 g/mol. Its IUPAC name is N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID80719994
Molecular FormulaC18H33NOS
Molecular Weight311.54 g/mol
Exact Mass311.23
IUPAC NameN-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCCCCCCOCc1cc(CNCCC)sc1C
InChIInChI=1S/C18H33NOS/c1-4-6-7-8-9-10-12-20-15-17-13-18(21-16(17)3)14-19-11-5-2/h13,19H,4-12,14-15H2,1-3H3
InChIKeyACAXIPPMKZXQHK-UHFFFAOYSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.54
LogP ≤ 55.43
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-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 80719994) is N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine is CCCCCCCCOCc1cc(CNCCC)sc1C.
What is the InChIKey of N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is ACAXIPPMKZXQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NOS/c1-4-6-7-8-9-10-12-20-15-17-13-18(21-16(17)3)14-19-11-5-2/h13,19H,4-12,14-15H2,1-3H3.
What are the key properties of N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 311.54 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80719994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).