5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline

C16H20N2OS — CID 61433786

IUPAC5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline
SMILESCOc1ccc(CN(Cc2ccsc2)C2CC2)cc1N
InChIInChI=1S/C16H20N2OS/c1-19-16-5-2-12(8-15(16)17)9-18(14-3-4-14)10-13-6-7-20-11-13/h2,5-8,11,14H,3-4,9-10,17H2,1H3
InChIKeyITPXTESNTBATOT-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.50
Rot. Bonds6

About 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline

5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline (PubChem CID 61433786) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline
PubChem CID61433786
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline
SMILESCOc1ccc(CN(Cc2ccsc2)C2CC2)cc1N
InChIInChI=1S/C16H20N2OS/c1-19-16-5-2-12(8-15(16)17)9-18(14-3-4-14)10-13-6-7-20-11-13/h2,5-8,11,14H,3-4,9-10,17H2,1H3
InChIKeyITPXTESNTBATOT-UHFFFAOYSA-N
XLogP3.50
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434075
3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile
CID 54996361
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646266
N-[(4-iodophenyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 65478755
5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 79712882
4-amino-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434027
2-methoxy-5-[[methyl-(2-methylcyclohexyl)amino]methyl]aniline
CID 55000180
1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)butane-1,2-diamine
CID 61435222
N-[[2-(aminomethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61433648
6-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridin-2-amine
CID 79243021
2-methoxy-5-[[methyl-(3-methylcyclohexyl)amino]methyl]aniline
CID 61443699
N-(2-chloroethyl)-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61435255

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline?
The IUPAC name of 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline (CID 61433786) is 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline.
What is the SMILES notation for 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline?
The canonical SMILES for 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline is COc1ccc(CN(Cc2ccsc2)C2CC2)cc1N.
What is the InChIKey of 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline?
The InChIKey is ITPXTESNTBATOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-19-16-5-2-12(8-15(16)17)9-18(14-3-4-14)10-13-6-7-20-11-13/h2,5-8,11,14H,3-4,9-10,17H2,1H3.
What are the key properties of 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline?
5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline has a molecular weight of 288.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline is sourced from PubChem (CID 61433786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).