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

C12H14N2S — CID 116936643

IUPAC3-[amino-(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1C(N)c1cccc(N)c1
InChIInChI=1S/C12H14N2S/c1-8-5-6-15-12(8)11(14)9-3-2-4-10(13)7-9/h2-7,11H,13-14H2,1H3
InChIKeyONWQVHFNGDWCSH-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.69
Rot. Bonds2

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

3-[amino-(3-methylthiophen-2-yl)methyl]aniline (PubChem CID 116936643) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-[amino-(3-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[amino-(3-methylthiophen-2-yl)methyl]aniline
PubChem CID116936643
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name3-[amino-(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1C(N)c1cccc(N)c1
InChIInChI=1S/C12H14N2S/c1-8-5-6-15-12(8)11(14)9-3-2-4-10(13)7-9/h2-7,11H,13-14H2,1H3
InChIKeyONWQVHFNGDWCSH-UHFFFAOYSA-N
XLogP2.69
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.69
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-[methylamino-(3-methylthiophen-2-yl)methyl]aniline
CID 116951934
(3-methylthiophen-2-yl)-pyridin-3-ylmethanamine
CID 78973972
(3-aminophenyl)-(3-bromothiophen-2-yl)methanol
CID 106695750
2,3-dihydro-1H-inden-5-yl-(3-methylthiophen-2-yl)methanamine
CID 43464476
(3-methylthiophen-2-yl)-pyrimidin-5-ylmethanamine
CID 115827446
(3-methylthiophen-2-yl)-(2,3,5,6-tetramethylphenyl)methanamine
CID 43384383
5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine
CID 67060857
(3-chloro-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanamine
CID 43464562
1-benzofuran-2-yl-(3-methylthiophen-2-yl)methanamine
CID 63991259
(3-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methanamine
CID 79988148
(6-methyl-3-pyridinyl)-(3-methylthiophen-2-yl)methanamine
CID 115854886
(3-chlorothiophen-2-yl)-(3-ethylphenyl)methanamine
CID 105018799

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(3-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-[amino-(3-methylthiophen-2-yl)methyl]aniline (CID 116936643) is 3-[amino-(3-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-[amino-(3-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-[amino-(3-methylthiophen-2-yl)methyl]aniline is Cc1ccsc1C(N)c1cccc(N)c1.
What is the InChIKey of 3-[amino-(3-methylthiophen-2-yl)methyl]aniline?
The InChIKey is ONWQVHFNGDWCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8-5-6-15-12(8)11(14)9-3-2-4-10(13)7-9/h2-7,11H,13-14H2,1H3.
What are the key properties of 3-[amino-(3-methylthiophen-2-yl)methyl]aniline?
3-[amino-(3-methylthiophen-2-yl)methyl]aniline has a molecular weight of 218.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(3-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 116936643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).