1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine

C16H22N2S — CID 43753496

IUPAC1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2ccsc2)cc1C
InChIInChI=1S/C16H22N2S/c1-12-4-5-15(8-13(12)2)16(9-17)18(3)10-14-6-7-19-11-14/h4-8,11,16H,9-10,17H2,1-3H3
InChIKeyNCTUUBBUNLEYDL-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.50
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine

1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine (PubChem CID 43753496) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
PubChem CID43753496
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2ccsc2)cc1C
InChIInChI=1S/C16H22N2S/c1-12-4-5-15(8-13(12)2)16(9-17)18(3)10-14-6-7-19-11-14/h4-8,11,16H,9-10,17H2,1-3H3
InChIKeyNCTUUBBUNLEYDL-UHFFFAOYSA-N
XLogP3.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-1-(3,4-dimethylphenyl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 61433942
N-methyl-1-(4-propan-2-ylphenyl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 43528085
1-(3,4-dimethylphenyl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 43753470
(1R)-1-(3,4-dimethylphenyl)-N,N-dimethylethane-1,2-diamine
CID 93279766
1-(furan-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 43528156
1-(3,4-dimethylphenyl)-2-thiophen-3-ylethanamine
CID 61079569
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 102838401
2-N,4,4-trimethyl-2-N-(thiophen-3-ylmethyl)pentane-1,2-diamine
CID 62949476
N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine
CID 63645213
1-(4-fluoro-3-methylphenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62121136
N-[1-(3,4-dimethylphenyl)ethyl]-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 46671982
N-[(3-methoxyphenyl)methyl]-N-methyl-1-thiophen-3-ylethane-1,2-diamine
CID 61419943

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine (CID 43753496) is 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine is Cc1ccc(C(CN)N(C)Cc2ccsc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is NCTUUBBUNLEYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-12-4-5-15(8-13(12)2)16(9-17)18(3)10-14-6-7-19-11-14/h4-8,11,16H,9-10,17H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine?
1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 274.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 43753496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).