N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine

C18H31NOS — CID 80719992

IUPACN-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine
SMILESCCCCCCC(C)OCc1cc(CNC2CC2)sc1C
InChIInChI=1S/C18H31NOS/c1-4-5-6-7-8-14(2)20-13-16-11-18(21-15(16)3)12-19-17-9-10-17/h11,14,17,19H,4-10,12-13H2,1-3H3
InChIKeyYQPOTXAFPWGALW-UHFFFAOYSA-N
MW309.52 g/mol
LogP5.18
Rot. Bonds11

About N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine

N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine (PubChem CID 80719992) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine
PubChem CID80719992
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine
SMILESCCCCCCC(C)OCc1cc(CNC2CC2)sc1C
InChIInChI=1S/C18H31NOS/c1-4-5-6-7-8-14(2)20-13-16-11-18(21-15(16)3)12-19-17-9-10-17/h11,14,17,19H,4-10,12-13H2,1-3H3
InChIKeyYQPOTXAFPWGALW-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.18
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-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine (CID 80719992) is N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine is CCCCCCC(C)OCc1cc(CNC2CC2)sc1C.
What is the InChIKey of N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is YQPOTXAFPWGALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-4-5-6-7-8-14(2)20-13-16-11-18(21-15(16)3)12-19-17-9-10-17/h11,14,17,19H,4-10,12-13H2,1-3H3.
What are the key properties of N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 309.52 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80719992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).