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

C16H21ClN2S — CID 70531771

IUPAC2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride
SMILESCC1CCC=N1.Cl.Nc1ccccc1Cc1cccs1
InChIInChI=1S/C11H11NS.C5H9N.ClH/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10;1-5-3-2-4-6-5;/h1-7H,8,12H2;4-5H,2-3H2,1H3;1H
InChIKeyBTXKZEHRFVXUDQ-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.58
Rot. Bonds2

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

2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride (PubChem CID 70531771) 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;2-(thiophen-2-ylmethyl)aniline;hydrochloride.

Molecular Properties

Compound Name2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride
PubChem CID70531771
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride
SMILESCC1CCC=N1.Cl.Nc1ccccc1Cc1cccs1
InChIInChI=1S/C11H11NS.C5H9N.ClH/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10;1-5-3-2-4-6-5;/h1-7H,8,12H2;4-5H,2-3H2,1H3;1H
InChIKeyBTXKZEHRFVXUDQ-UHFFFAOYSA-N
XLogP4.58
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3,4-dihydro-2H-pyrrole;N-(thiophen-2-ylmethyl)aniline;hydrochloride
CID 70531773
2-methyl-3-(thiophen-2-ylmethyl)aniline
CID 39240617
sodium 2-(thiophen-2-ylmethyl)phenolate
CID 101328659
2-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]ethyl]aniline
CID 62496584
2-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]aniline
CID 82557902
2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 10355103
2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]aniline
CID 63774945
2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384073
2-(naphthalen-1-ylmethyl)thiophene
CID 23454862
2-(cyclopropylmethyl)aniline
CID 55285261
2-(2-aminophenyl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 43527191
2-[(2,3-dimethylphenyl)methyl]thiophene
CID 54195522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride?
The IUPAC name of 2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride (CID 70531771) is 2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride.
What is the SMILES notation for 2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride?
The canonical SMILES for 2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride is CC1CCC=N1.Cl.Nc1ccccc1Cc1cccs1.
What is the InChIKey of 2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride?
The InChIKey is BTXKZEHRFVXUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS.C5H9N.ClH/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10;1-5-3-2-4-6-5;/h1-7H,8,12H2;4-5H,2-3H2,1H3;1H.
What are the key properties of 2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride?
2-methyl-3,4-dihydro-2H-pyrrole;2-(thiophen-2-ylmethyl)aniline;hydrochloride has a molecular weight of 308.88 g/mol, XLogP of 4.58, 2 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;2-(thiophen-2-ylmethyl)aniline;hydrochloride is sourced from PubChem (CID 70531771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).