2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride

C17H20ClNOS — CID 165361609

IUPAC2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
SMILESCSc1ccc(C(=O)C(C)NCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H19NOS.ClH/c1-13(18-12-14-6-4-3-5-7-14)17(19)15-8-10-16(20-2)11-9-15;/h3-11,13,18H,12H2,1-2H3;1H
InChIKeyWIKMCPFLMZZHGL-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.19
Rot. Bonds6

About 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride

2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride (PubChem CID 165361609) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
PubChem CID165361609
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
SMILESCSc1ccc(C(=O)C(C)NCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H19NOS.ClH/c1-13(18-12-14-6-4-3-5-7-14)17(19)15-8-10-16(20-2)11-9-15;/h3-11,13,18H,12H2,1-2H3;1H
InChIKeyWIKMCPFLMZZHGL-UHFFFAOYSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-1-(4-fluorophenyl)propan-1-one
CID 82100447
(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
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2-(benzylamino)-1-[4-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 172677364
2-(benzylamino)-1-(4-tert-butylphenyl)propan-1-one
CID 82100631
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
1-(4-ethylphenyl)-2-[(4-fluorophenyl)methylamino]propan-1-one
CID 82100239
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
CID 65347964
ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate
CID 54960333
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
N-(2-methylpropyl)-2-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 115591536
2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone
CID 11336208
1-(4-ethylphenyl)-2-[(4-methylphenyl)methylamino]propan-1-one
CID 82100240

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride (CID 165361609) is 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride is CSc1ccc(C(=O)C(C)NCc2ccccc2)cc1.Cl.
What is the InChIKey of 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride?
The InChIKey is WIKMCPFLMZZHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS.ClH/c1-13(18-12-14-6-4-3-5-7-14)17(19)15-8-10-16(20-2)11-9-15;/h3-11,13,18H,12H2,1-2H3;1H.
What are the key properties of 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride?
2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride has a molecular weight of 321.87 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 165361609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).