2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline

C15H20N2OS — CID 115414202

IUPAC2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline
SMILESCOc1ccc(CNCc2cc(C)c(C)s2)c(N)c1
InChIInChI=1S/C15H20N2OS/c1-10-6-14(19-11(10)2)9-17-8-12-4-5-13(18-3)7-15(12)16/h4-7,17H,8-9,16H2,1-3H3
InChIKeyPILMBZDKLJNHOA-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.25
Rot. Bonds5

About 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline

2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline (PubChem CID 115414202) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline
PubChem CID115414202
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline
SMILESCOc1ccc(CNCc2cc(C)c(C)s2)c(N)c1
InChIInChI=1S/C15H20N2OS/c1-10-6-14(19-11(10)2)9-17-8-12-4-5-13(18-3)7-15(12)16/h4-7,17H,8-9,16H2,1-3H3
InChIKeyPILMBZDKLJNHOA-UHFFFAOYSA-N
XLogP3.25
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]naphthalen-2-amine
CID 65241599
5-methoxy-2-[(2,2,2-trifluoroethylamino)methyl]aniline
CID 115413846
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 65246100
2-[(cyclopropylmethylamino)methyl]-5-methoxyaniline
CID 115413842
2-(butylaminomethyl)-5-methoxyaniline
CID 115413844
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 65246641
1-(4-bromo-2-chlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 115654593
5-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 106052573
N-[(2,5-difluorophenyl)methyl]-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65246330
2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol
CID 65246248
2-[(dimethylamino)methyl]-5-methoxyaniline
CID 53407611
5-methoxy-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 113305341

Frequently Asked Questions

What is the IUPAC name of 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline?
The IUPAC name of 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline (CID 115414202) is 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline.
What is the SMILES notation for 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline?
The canonical SMILES for 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline is COc1ccc(CNCc2cc(C)c(C)s2)c(N)c1.
What is the InChIKey of 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline?
The InChIKey is PILMBZDKLJNHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-10-6-14(19-11(10)2)9-17-8-12-4-5-13(18-3)7-15(12)16/h4-7,17H,8-9,16H2,1-3H3.
What are the key properties of 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline?
2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline has a molecular weight of 276.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-methoxyaniline is sourced from PubChem (CID 115414202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).