2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine

C12H13IN2S — CID 66092918

IUPAC2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
SMILESCN(Cc1cccs1)c1ccc(N)cc1I
InChIInChI=1S/C12H13IN2S/c1-15(8-10-3-2-6-16-10)12-5-4-9(14)7-11(12)13/h2-7H,8,14H2,1H3
InChIKeyJMVSHJNAQAQGQJ-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.57
Rot. Bonds3

About 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine

2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine (PubChem CID 66092918) has the molecular formula C12H13IN2S and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
PubChem CID66092918
Molecular FormulaC12H13IN2S
Molecular Weight344.22 g/mol
Exact Mass343.98
IUPAC Name2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
SMILESCN(Cc1cccs1)c1ccc(N)cc1I
InChIInChI=1S/C12H13IN2S/c1-15(8-10-3-2-6-16-10)12-5-4-9(14)7-11(12)13/h2-7H,8,14H2,1H3
InChIKeyJMVSHJNAQAQGQJ-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-N-[(2-fluorophenyl)methyl]-2-iodo-1-N-methylbenzene-1,4-diamine
CID 66094772
1-N-methyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43527368
2-chloro-4-N,5-dimethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 113334196
2-(difluoromethyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79476283
2-N-methyl-2-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-2,6-diamine
CID 55174185
2-(aminomethyl)-4-bromo-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 114889468
4-(aminomethyl)-2-chloro-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 63088341
2-(aminomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 43527788
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
4-N-methyl-4-N-(thiophen-2-ylmethyl)-1H-pyrazole-4,5-diamine
CID 82236281
4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 43527733
1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61451030

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine (CID 66092918) is 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine is CN(Cc1cccs1)c1ccc(N)cc1I.
What is the InChIKey of 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine?
The InChIKey is JMVSHJNAQAQGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2S/c1-15(8-10-3-2-6-16-10)12-5-4-9(14)7-11(12)13/h2-7H,8,14H2,1H3.
What are the key properties of 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine?
2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine has a molecular weight of 344.22 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 66092918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).