3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile

C11H13ClN2OS — CID 115248141

IUPAC3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCc2ccc(Cl)s2)COC1
InChIInChI=1S/C11H13ClN2OS/c12-10-2-1-9(16-10)3-4-14-6-11(5-13)7-15-8-11/h1-2,14H,3-4,6-8H2
InChIKeyOGUYJAGRWIMLJB-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.07
Rot. Bonds5

About 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile

3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115248141) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile
PubChem CID115248141
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCc2ccc(Cl)s2)COC1
InChIInChI=1S/C11H13ClN2OS/c12-10-2-1-9(16-10)3-4-14-6-11(5-13)7-15-8-11/h1-2,14H,3-4,6-8H2
InChIKeyOGUYJAGRWIMLJB-UHFFFAOYSA-N
XLogP2.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile 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

3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248128
3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248125
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 115244292
3-[[2-(2-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248180
3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248145
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248127
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248148
3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248168
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 106046426
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylprop-2-en-1-amine
CID 106046390
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438324
3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile
CID 102612568

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile (CID 115248141) is 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile is N#CC1(CNCCc2ccc(Cl)s2)COC1.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is OGUYJAGRWIMLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c12-10-2-1-9(16-10)3-4-14-6-11(5-13)7-15-8-11/h1-2,14H,3-4,6-8H2.
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile?
3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 256.76 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).