N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine

C14H21NOS — CID 80729694

IUPACN-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESC=CCCOCc1cc(CNC2CC2)sc1C
InChIInChI=1S/C14H21NOS/c1-3-4-7-16-10-12-8-14(17-11(12)2)9-15-13-5-6-13/h3,8,13,15H,1,4-7,9-10H2,2H3
InChIKeyDZUDSVDJTJSVOG-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.40
Rot. Bonds8

About N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine

N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine (PubChem CID 80729694) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine
PubChem CID80729694
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESC=CCCOCc1cc(CNC2CC2)sc1C
InChIInChI=1S/C14H21NOS/c1-3-4-7-16-10-12-8-14(17-11(12)2)9-15-13-5-6-13/h3,8,13,15H,1,4-7,9-10H2,2H3
InChIKeyDZUDSVDJTJSVOG-UHFFFAOYSA-N
XLogP3.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 80719995
N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 80728948
N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 102741003
N-[[5-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]thiophen-2-yl]methyl]cyclopropanamine
CID 80721416
N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80720787
N-[[4-[(4-methoxyphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80722854
N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 80734134
N-[[4-[(3-fluoro-4-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107170865
N-[[4-[(3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80729191
N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80729821
N-[[4-[(2,4-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80720128
N-[[4-[(2-fluoro-3-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107661295

Frequently Asked Questions

What is the IUPAC name of N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine (CID 80729694) is N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine is C=CCCOCc1cc(CNC2CC2)sc1C.
What is the InChIKey of N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is DZUDSVDJTJSVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-4-7-16-10-12-8-14(17-11(12)2)9-15-13-5-6-13/h3,8,13,15H,1,4-7,9-10H2,2H3.
What are the key properties of N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine?
N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 251.39 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80729694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).