2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride

C13H18Cl2N2S — CID 22414400

IUPAC2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride
SMILESCNC(Cc1ccccc1N)c1cccs1.Cl.Cl
InChIInChI=1S/C13H16N2S.2ClH/c1-15-12(13-7-4-8-16-13)9-10-5-2-3-6-11(10)14;;/h2-8,12,15H,9,14H2,1H3;2*1H
InChIKeyJTHTVQXKNBFWBU-UHFFFAOYSA-N
MW305.27 g/mol
LogP3.68
Rot. Bonds4

About 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride

2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride (PubChem CID 22414400) has the molecular formula C13H18Cl2N2S and a molecular weight of 305.27 g/mol. Its IUPAC name is 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride.

Molecular Properties

Compound Name2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride
PubChem CID22414400
Molecular FormulaC13H18Cl2N2S
Molecular Weight305.27 g/mol
Exact Mass304.06
IUPAC Name2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride
SMILESCNC(Cc1ccccc1N)c1cccs1.Cl.Cl
InChIInChI=1S/C13H16N2S.2ClH/c1-15-12(13-7-4-8-16-13)9-10-5-2-3-6-11(10)14;;/h2-8,12,15H,9,14H2,1H3;2*1H
InChIKeyJTHTVQXKNBFWBU-UHFFFAOYSA-N
XLogP3.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.68
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

2-(2-bromophenyl)-N-methyl-1-thiophen-2-ylethanamine
CID 60818795
2-[(2R)-2-(4-chlorophenyl)-2-(methylamino)ethyl]aniline
CID 125466322
2-(2-fluoro-3-methoxyphenyl)-N-methyl-1-thiophen-2-ylethanamine
CID 104793741
N-methyl-2-pyridin-4-yl-1-thiophen-2-ylethanamine
CID 62552109
2-[2-(methylamino)-2-(5-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 22414436
2-(4-bromo-2-chlorophenyl)-N-methyl-1-thiophen-2-ylethanamine
CID 113471238
1-(2-aminophenyl)-N-(1-thiophen-2-ylbutyl)methanesulfonamide
CID 62022649
N-methyl-2-methylsulfonyl-1-thiophen-2-ylethanamine
CID 62473459
2-(2-bromo-5-methoxyphenyl)-N-methyl-1-thiophen-2-ylethanamine
CID 65325546
N-ethyl-2-(2-methylphenyl)-1-thiophen-2-ylethanamine
CID 43490566
N-methyl-2-propan-2-ylsulfanyl-1-thiophen-2-ylethanamine
CID 65131483
N-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1-thiophen-2-ylethanamine
CID 62795850

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride?
The IUPAC name of 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride (CID 22414400) is 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride.
What is the SMILES notation for 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride?
The canonical SMILES for 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride is CNC(Cc1ccccc1N)c1cccs1.Cl.Cl.
What is the InChIKey of 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride?
The InChIKey is JTHTVQXKNBFWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.2ClH/c1-15-12(13-7-4-8-16-13)9-10-5-2-3-6-11(10)14;;/h2-8,12,15H,9,14H2,1H3;2*1H.
What are the key properties of 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride?
2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride has a molecular weight of 305.27 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)-2-thiophen-2-ylethyl]aniline;dihydrochloride is sourced from PubChem (CID 22414400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).