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

C16H27NOS — CID 80728948

IUPACN-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COCCCC(C)C
InChIInChI=1S/C16H27NOS/c1-12(2)5-4-8-18-11-14-9-16(19-13(14)3)10-17-15-6-7-15/h9,12,15,17H,4-8,10-11H2,1-3H3
InChIKeyCJNRHAQJARFWAC-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.26
Rot. Bonds9

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

N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine (PubChem CID 80728948) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
PubChem CID80728948
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC NameN-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COCCCC(C)C
InChIInChI=1S/C16H27NOS/c1-12(2)5-4-8-18-11-14-9-16(19-13(14)3)10-17-15-6-7-15/h9,12,15,17H,4-8,10-11H2,1-3H3
InChIKeyCJNRHAQJARFWAC-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.26
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-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine (CID 80728948) is N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine is Cc1sc(CNC2CC2)cc1COCCCC(C)C.
What is the InChIKey of N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is CJNRHAQJARFWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-12(2)5-4-8-18-11-14-9-16(19-13(14)3)10-17-15-6-7-15/h9,12,15,17H,4-8,10-11H2,1-3H3.
What are the key properties of N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 281.46 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80728948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).