2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide

C13H19ClN2OS — CID 114234761

IUPAC2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide
SMILESCCNCc1ccc(SCC(=O)N(C)C)cc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-4-15-8-10-5-6-11(7-12(10)14)18-9-13(17)16(2)3/h5-7,15H,4,8-9H2,1-3H3
InChIKeyNNIRSNKOOSFEOM-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.63
Rot. Bonds6

About 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide

2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide (PubChem CID 114234761) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide
PubChem CID114234761
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide
SMILESCCNCc1ccc(SCC(=O)N(C)C)cc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-4-15-8-10-5-6-11(7-12(10)14)18-9-13(17)16(2)3/h5-7,15H,4,8-9H2,1-3H3
InChIKeyNNIRSNKOOSFEOM-UHFFFAOYSA-N
XLogP2.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
CID 114064963
2-(4-amino-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
CID 79150403
2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanyl-N,N-dimethylacetamide
CID 114234766
N,N-dimethyl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66348834
2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233793
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
CID 63809966
3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114064990
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
CID 102664033
2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide
CID 114234815
2-(3,4-dichlorophenyl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1486391
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,N-dimethylacetamide
CID 60652446

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide (CID 114234761) is 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide is CCNCc1ccc(SCC(=O)N(C)C)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide?
The InChIKey is NNIRSNKOOSFEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-4-15-8-10-5-6-11(7-12(10)14)18-9-13(17)16(2)3/h5-7,15H,4,8-9H2,1-3H3.
What are the key properties of 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide?
2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide has a molecular weight of 286.83 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114234761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).