3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide

C14H22N2O2S — CID 120501779

IUPAC3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide
SMILESCC(N)C(C)C(=O)N(C)Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C14H22N2O2S/c1-10(11(2)15)14(17)16(3)9-12-5-7-13(8-6-12)19(4)18/h5-8,10-11H,9,15H2,1-4H3
InChIKeyIBTKKWMLFXKTFC-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.37
Rot. Bonds5

About 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide

3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide (PubChem CID 120501779) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide.

Molecular Properties

Compound Name3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide
PubChem CID120501779
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide
SMILESCC(N)C(C)C(=O)N(C)Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C14H22N2O2S/c1-10(11(2)15)14(17)16(3)9-12-5-7-13(8-6-12)19(4)18/h5-8,10-11H,9,15H2,1-4H3
InChIKeyIBTKKWMLFXKTFC-UHFFFAOYSA-N
XLogP1.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(3-hydroxyphenyl)methyl]-N,2-dimethylbutanamide
CID 113416227
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 61146195
(2R)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 78973192
3-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119807766
7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride
CID 119807762
[4-[[methyl-[(4-methylsulfinylphenyl)methyl]amino]methyl]phenyl]methanol
CID 110009214
N-[[4-(aminomethyl)phenyl]methyl]-N,2-dimethylpropanamide
CID 60921311
4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol
CID 111799482
(2R)-2-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119268141
3-amino-N-[(4-ethylphenyl)methyl]-N,2-dimethyl-3-phenylpropanamide
CID 119681290
3-(2-aminophenyl)-N-methyl-N-[(4-methylsulfinylphenyl)methyl]propanamide
CID 120611456
(2R)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N,3-dimethylbutanamide
CID 79013489

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide?
The IUPAC name of 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide (CID 120501779) is 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide.
What is the SMILES notation for 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide?
The canonical SMILES for 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide is CC(N)C(C)C(=O)N(C)Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide?
The InChIKey is IBTKKWMLFXKTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(11(2)15)14(17)16(3)9-12-5-7-13(8-6-12)19(4)18/h5-8,10-11H,9,15H2,1-4H3.
What are the key properties of 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide?
3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide has a molecular weight of 282.41 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide is sourced from PubChem (CID 120501779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).