2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide

C13H19ClN2OS — CID 66216849

IUPAC2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CSCCCN
InChIInChI=1S/C13H19ClN2OS/c1-16(13(17)10-18-7-3-6-15)9-11-4-2-5-12(14)8-11/h2,4-5,8H,3,6-7,9-10,15H2,1H3
InChIKeyIQUFIEOLMGYVTI-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.38
Rot. Bonds7

About 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide

2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide (PubChem CID 66216849) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
PubChem CID66216849
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CSCCCN
InChIInChI=1S/C13H19ClN2OS/c1-16(13(17)10-18-7-3-6-15)9-11-4-2-5-12(14)8-11/h2,4-5,8H,3,6-7,9-10,15H2,1H3
InChIKeyIQUFIEOLMGYVTI-UHFFFAOYSA-N
XLogP2.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66232590
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 78771093
2-[2-aminoethyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 62688638
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137180
N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 66136572
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
2-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 61117260
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide (CID 66216849) is 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide is CN(Cc1cccc(Cl)c1)C(=O)CSCCCN.
What is the InChIKey of 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The InChIKey is IQUFIEOLMGYVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-16(13(17)10-18-7-3-6-15)9-11-4-2-5-12(14)8-11/h2,4-5,8H,3,6-7,9-10,15H2,1H3.
What are the key properties of 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide has a molecular weight of 286.83 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 66216849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).