N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine

C16H26N2OS — CID 102741003

IUPACN-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COCCN(C)C1CC1
InChIInChI=1S/C16H26N2OS/c1-12-13(9-16(20-12)10-17-14-3-4-14)11-19-8-7-18(2)15-5-6-15/h9,14-15,17H,3-8,10-11H2,1-2H3
InChIKeyDBLJJFQHISSTSJ-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.92
Rot. Bonds9

About N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine

N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine (PubChem CID 102741003) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
PubChem CID102741003
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COCCN(C)C1CC1
InChIInChI=1S/C16H26N2OS/c1-12-13(9-16(20-12)10-17-14-3-4-14)11-19-8-7-18(2)15-5-6-15/h9,14-15,17H,3-8,10-11H2,1-2H3
InChIKeyDBLJJFQHISSTSJ-UHFFFAOYSA-N
XLogP2.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine (CID 102741003) is N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine is Cc1sc(CNC2CC2)cc1COCCN(C)C1CC1.
What is the InChIKey of N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is DBLJJFQHISSTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-12-13(9-16(20-12)10-17-14-3-4-14)11-19-8-7-18(2)15-5-6-15/h9,14-15,17H,3-8,10-11H2,1-2H3.
What are the key properties of N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 294.46 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 102741003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).