N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide

C14H22N2O2S — CID 81328323

IUPACN-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide
SMILESCCC(C)S(=O)C(C)C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C14H22N2O2S/c1-4-10(2)19(18)11(3)14(17)16-13-7-5-6-12(8-13)9-15/h5-8,10-11H,4,9,15H2,1-3H3,(H,16,17)
InChIKeyFNGLCXHYOGLRJL-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.02
Rot. Bonds6

About N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide

N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide (PubChem CID 81328323) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide
PubChem CID81328323
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide
SMILESCCC(C)S(=O)C(C)C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C14H22N2O2S/c1-4-10(2)19(18)11(3)14(17)16-13-7-5-6-12(8-13)9-15/h5-8,10-11H,4,9,15H2,1-3H3,(H,16,17)
InChIKeyFNGLCXHYOGLRJL-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
2-butan-2-ylsulfinyl-N-(3-cyanophenyl)propanamide
CID 64690055
N-[3-(aminomethyl)phenyl]-4-butan-2-ylsulfinylbutanamide
CID 81329533
N-[2-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide
CID 81328530
N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide
CID 106668137
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
N-[3-(aminomethyl)phenyl]-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 43373924
N-[3-(aminomethyl)phenyl]-2-[butan-2-yl(ethyl)amino]acetamide
CID 43274235
N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide
CID 107766724
N-[3-(aminomethyl)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanamide
CID 43581196
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CID 16782680

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide (CID 81328323) is N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide is CCC(C)S(=O)C(C)C(=O)Nc1cccc(CN)c1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide?
The InChIKey is FNGLCXHYOGLRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-10(2)19(18)11(3)14(17)16-13-7-5-6-12(8-13)9-15/h5-8,10-11H,4,9,15H2,1-3H3,(H,16,17).
What are the key properties of N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide?
N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide has a molecular weight of 282.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide is sourced from PubChem (CID 81328323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).