3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline

C13H16N2S — CID 116951934

IUPAC3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline
SMILESCNC(c1cccc(N)c1)c1sccc1C
InChIInChI=1S/C13H16N2S/c1-9-6-7-16-13(9)12(15-2)10-4-3-5-11(14)8-10/h3-8,12,15H,14H2,1-2H3
InChIKeyOOKLMCPWQVRLDN-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.95
Rot. Bonds3

About 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline

3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline (PubChem CID 116951934) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline
PubChem CID116951934
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline
SMILESCNC(c1cccc(N)c1)c1sccc1C
InChIInChI=1S/C13H16N2S/c1-9-6-7-16-13(9)12(15-2)10-4-3-5-11(14)8-10/h3-8,12,15H,14H2,1-2H3
InChIKeyOOKLMCPWQVRLDN-UHFFFAOYSA-N
XLogP2.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[amino-(3-methylthiophen-2-yl)methyl]aniline
CID 116936643
1-(3-ethoxyphenyl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 79989016
3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline
CID 116951923
1-(4-tert-butylphenyl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 43484390
N,N'-dimethyl-1-(3-methylthiophen-2-yl)-2-phenylethane-1,2-diamine
CID 70397425
3-[methylamino-(2-methyl-5-propan-2-ylphenyl)methyl]aniline
CID 116951893
N-methyl-1-(2-methylquinolin-6-yl)-1-(3-methylthiophen-2-yl)methanamine
CID 105020873
N-methyl-1-(3-methylthiophen-2-yl)-1-(1,3-thiazol-2-yl)methanamine
CID 61346189
N-methyl-1-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
CID 55006914
N-methyl-1-(2-methylthiophen-3-yl)-1-(3-methylthiophen-2-yl)methanamine
CID 102841226
1-(4,5-dimethylthiophen-2-yl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 65237462
N-[(3-iodophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 55006868

Frequently Asked Questions

What is the IUPAC name of 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline (CID 116951934) is 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline is CNC(c1cccc(N)c1)c1sccc1C.
What is the InChIKey of 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline?
The InChIKey is OOKLMCPWQVRLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-6-7-16-13(9)12(15-2)10-4-3-5-11(14)8-10/h3-8,12,15H,14H2,1-2H3.
What are the key properties of 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline?
3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline has a molecular weight of 232.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 116951934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).