4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine

C12H14N2S — CID 22486426

IUPAC4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
SMILESCc1ccsc1CNc1ccc(N)cc1
InChIInChI=1S/C12H14N2S/c1-9-6-7-15-12(9)8-14-11-4-2-10(13)3-5-11/h2-7,14H,8,13H2,1H3
InChIKeyKBFMLOUAAFLFAV-UHFFFAOYSA-N
MW218.33 g/mol
LogP3.25
Rot. Bonds3

About 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine

4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine (PubChem CID 22486426) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
PubChem CID22486426
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
SMILESCc1ccsc1CNc1ccc(N)cc1
InChIInChI=1S/C12H14N2S/c1-9-6-7-15-12(9)8-14-11-4-2-10(13)3-5-11/h2-7,14H,8,13H2,1H3
InChIKeyKBFMLOUAAFLFAV-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256
methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139141
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
2,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 115749452
N-(2-hydroxyethyl)-4-[(3-methylthiophen-2-yl)methylamino]benzamide
CID 43742121
2-[(4-tert-butylanilino)methyl]thiophen-3-amine
CID 66385089
4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 117041305
N-[2-methyl-5-[(3-methylthiophen-2-yl)methylamino]phenyl]acetamide
CID 43735899
1-(4-aminophenyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
CID 115913836
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 61229964
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 54865344
2-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80941605

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine (CID 22486426) is 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine is Cc1ccsc1CNc1ccc(N)cc1.
What is the InChIKey of 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is KBFMLOUAAFLFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-9-6-7-15-12(9)8-14-11-4-2-10(13)3-5-11/h2-7,14H,8,13H2,1H3.
What are the key properties of 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 218.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 22486426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).