2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride

C13H17ClN2S — CID 45264800

IUPAC2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride
SMILESCc1ccsc1C(N)Cc1ccccc1N.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-9-6-7-16-13(9)12(15)8-10-4-2-3-5-11(10)14;/h2-7,12H,8,14-15H2,1H3;1H
InChIKeyQADKTQDTESERPC-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.30
Rot. Bonds3

About 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride

2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride (PubChem CID 45264800) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride.

Molecular Properties

Compound Name2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride
PubChem CID45264800
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride
SMILESCc1ccsc1C(N)Cc1ccccc1N.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-9-6-7-16-13(9)12(15)8-10-4-2-3-5-11(10)14;/h2-7,12H,8,14-15H2,1H3;1H
InChIKeyQADKTQDTESERPC-UHFFFAOYSA-N
XLogP3.30
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride?
The IUPAC name of 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride (CID 45264800) is 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride.
What is the SMILES notation for 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride?
The canonical SMILES for 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride is Cc1ccsc1C(N)Cc1ccccc1N.Cl.
What is the InChIKey of 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride?
The InChIKey is QADKTQDTESERPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.ClH/c1-9-6-7-16-13(9)12(15)8-10-4-2-3-5-11(10)14;/h2-7,12H,8,14-15H2,1H3;1H.
What are the key properties of 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride?
2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride has a molecular weight of 268.81 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride is sourced from PubChem (CID 45264800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).