N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide

C14H21NO2S — CID 66347576

IUPACN,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
SMILESCCN(CC)C(=O)C(C)Sc1cccc(CO)c1
InChIInChI=1S/C14H21NO2S/c1-4-15(5-2)14(17)11(3)18-13-8-6-7-12(9-13)10-16/h6-9,11,16H,4-5,10H2,1-3H3
InChIKeyJDTBUNQRGWTEJU-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.53
Rot. Bonds6

About N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide

N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide (PubChem CID 66347576) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
PubChem CID66347576
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
SMILESCCN(CC)C(=O)C(C)Sc1cccc(CO)c1
InChIInChI=1S/C14H21NO2S/c1-4-15(5-2)14(17)11(3)18-13-8-6-7-12(9-13)10-16/h6-9,11,16H,4-5,10H2,1-3H3
InChIKeyJDTBUNQRGWTEJU-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
CID 66348555
(3-pentan-2-ylsulfanylphenyl)methanol
CID 107887985
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpropanamide
CID 111596437
2-(2-aminophenyl)sulfanyl-N,N-diethylpropanamide
CID 43117358
2-(4-chlorophenyl)sulfanyl-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115772031
2-(4-bromophenyl)sulfanyl-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 78897361
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
N,N-diethyl-2-[4-(hydroxymethyl)-2-methoxyphenoxy]propanamide
CID 43115697
N-methyl-2-[3-(methylaminomethyl)phenyl]sulfanylpropanamide
CID 66346847
N,N-diethyl-2-(4-hydroxynaphthalen-1-yl)sulfanylpropanamide
CID 115945257
N,N-dibenzyl-2-(4-methylphenyl)sulfanylpropanamide
CID 3933523

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide?
The IUPAC name of N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide (CID 66347576) is N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide is CCN(CC)C(=O)C(C)Sc1cccc(CO)c1.
What is the InChIKey of N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide?
The InChIKey is JDTBUNQRGWTEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-15(5-2)14(17)11(3)18-13-8-6-7-12(9-13)10-16/h6-9,11,16H,4-5,10H2,1-3H3.
What are the key properties of N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide?
N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide has a molecular weight of 267.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 66347576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).