2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride

C16H21ClN2S — CID 70531773

IUPAC2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride
SMILESCC1CCC=N1.Cl.c1ccc(NCc2cccs2)cc1
InChIInChI=1S/C11H11NS.C5H9N.ClH/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11;1-5-3-2-4-6-5;/h1-8,12H,9H2;4-5H,2-3H2,1H3;1H
InChIKeyJHGYHPBIESWHOG-UHFFFAOYSA-N
MW308.88 g/mol
LogP5.02
Rot. Bonds3

About 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride

2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride (PubChem CID 70531773) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride.

Molecular Properties

Compound Name2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride
PubChem CID70531773
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride
SMILESCC1CCC=N1.Cl.c1ccc(NCc2cccs2)cc1
InChIInChI=1S/C11H11NS.C5H9N.ClH/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11;1-5-3-2-4-6-5;/h1-8,12H,9H2;4-5H,2-3H2,1H3;1H
InChIKeyJHGYHPBIESWHOG-UHFFFAOYSA-N
XLogP5.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.88
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride
CID 70531771
4-fluoro-N-(thiophen-2-ylmethyl)cyclohexan-1-amine
CID 130678026
4-cyclopentylsulfanyl-N-(thiophen-2-ylmethyl)aniline
CID 43726306
4-(2-cyclohexylethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54801991
N-(thiophen-2-ylmethyl)naphthalen-2-amine
CID 4674609
3-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 29299237
4-hexoxy-N-(thiophen-2-ylmethyl)aniline
CID 54798776
N-(thiophen-2-ylmethyl)cycloheptanamine
CID 4719997
4-morpholin-4-ium-4-yl-N-(thiophen-2-ylmethyl)aniline
CID 4574103
3-[2-(6-methyl-2-pyridinyl)ethenyl]-N-(thiophen-2-ylmethyl)aniline;hydrochloride
CID 69156542
2-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80968050
3-(2-methoxyethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54803133

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride?
The IUPAC name of 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride (CID 70531773) is 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride.
What is the SMILES notation for 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride?
The canonical SMILES for 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride is CC1CCC=N1.Cl.c1ccc(NCc2cccs2)cc1.
What is the InChIKey of 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride?
The InChIKey is JHGYHPBIESWHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS.C5H9N.ClH/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11;1-5-3-2-4-6-5;/h1-8,12H,9H2;4-5H,2-3H2,1H3;1H.
What are the key properties of 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride?
2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride has a molecular weight of 308.88 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride is sourced from PubChem (CID 70531773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).