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

C14H21ClN2OS — CID 66232590

IUPAC2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
SMILESCC(N)CCSCC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2OS/c1-11(16)6-7-19-10-14(18)17(2)9-12-4-3-5-13(15)8-12/h3-5,8,11H,6-7,9-10,16H2,1-2H3
InChIKeyCSIBUKIXPZAOMW-UHFFFAOYSA-N
MW300.86 g/mol
LogP2.77
Rot. Bonds7

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

2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide (PubChem CID 66232590) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
PubChem CID66232590
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
SMILESCC(N)CCSCC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2OS/c1-11(16)6-7-19-10-14(18)17(2)9-12-4-3-5-13(15)8-12/h3-5,8,11H,6-7,9-10,16H2,1-2H3
InChIKeyCSIBUKIXPZAOMW-UHFFFAOYSA-N
XLogP2.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.77
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-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66216849
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 66136572
3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137180
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 78771093
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303
2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 66234187
N-[(3-chlorophenyl)methyl]-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methylacetamide
CID 95326255
3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide (CID 66232590) is 2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide is CC(N)CCSCC(=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The InChIKey is CSIBUKIXPZAOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-11(16)6-7-19-10-14(18)17(2)9-12-4-3-5-13(15)8-12/h3-5,8,11H,6-7,9-10,16H2,1-2H3.
What are the key properties of 2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide has a molecular weight of 300.86 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 66232590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).