3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride

C14H21ClN2OS — CID 120610919

IUPAC3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NCC1CCCS1
InChIInChI=1S/C14H20N2OS.ClH/c15-13-6-2-1-4-11(13)7-8-14(17)16-10-12-5-3-9-18-12;/h1-2,4,6,12H,3,5,7-10,15H2,(H,16,17);1H
InChIKeyGSHFZVGNZJLXSY-UHFFFAOYSA-N
MW300.85 g/mol
LogP2.63
Rot. Bonds5

About 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride

3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride (PubChem CID 120610919) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride
PubChem CID120610919
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC Name3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NCC1CCCS1
InChIInChI=1S/C14H20N2OS.ClH/c15-13-6-2-1-4-11(13)7-8-14(17)16-10-12-5-3-9-18-12;/h1-2,4,6,12H,3,5,7-10,15H2,(H,16,17);1H
InChIKeyGSHFZVGNZJLXSY-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 52.63
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

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3-(2-aminophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]propanamide
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3-(2-aminophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride (CID 120610919) is 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride is Cl.Nc1ccccc1CCC(=O)NCC1CCCS1.
What is the InChIKey of 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride?
The InChIKey is GSHFZVGNZJLXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS.ClH/c15-13-6-2-1-4-11(13)7-8-14(17)16-10-12-5-3-9-18-12;/h1-2,4,6,12H,3,5,7-10,15H2,(H,16,17);1H.
What are the key properties of 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride?
3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride has a molecular weight of 300.85 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 120610919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).