3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide

C12H18N2OS — CID 64662146

IUPAC3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSc1cccc(C(C)N)c1
InChIInChI=1S/C12H18N2OS/c1-9(13)10-4-3-5-11(8-10)16-7-6-12(15)14-2/h3-5,8-9H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyCWXKWZUJIPLJSR-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.93
Rot. Bonds5

About 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide

3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide (PubChem CID 64662146) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide
PubChem CID64662146
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSc1cccc(C(C)N)c1
InChIInChI=1S/C12H18N2OS/c1-9(13)10-4-3-5-11(8-10)16-7-6-12(15)14-2/h3-5,8-9H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyCWXKWZUJIPLJSR-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylacetamide
CID 64662744
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
CID 78953849
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
CID 64663796
1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
CID 64663148
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-(3-methylbutyl)acetamide
CID 64662539
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate
CID 64662519
4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349537
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-N-methylpropanamide
CID 78936627
3-(4-hydroxyphenyl)sulfanyl-N-methylpropanamide
CID 18983747

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide?
The IUPAC name of 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide (CID 64662146) is 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide.
What is the SMILES notation for 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide?
The canonical SMILES for 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide is CNC(=O)CCSc1cccc(C(C)N)c1.
What is the InChIKey of 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide?
The InChIKey is CWXKWZUJIPLJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(13)10-4-3-5-11(8-10)16-7-6-12(15)14-2/h3-5,8-9H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide?
3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide has a molecular weight of 238.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide is sourced from PubChem (CID 64662146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).