N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide

C14H22N2O2S — CID 81329230

IUPACN-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide
SMILESCC(C)(C)S(=O)CCC(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)19(18)9-8-13(17)16-12-6-4-11(10-15)5-7-12/h4-7H,8-10,15H2,1-3H3,(H,16,17)
InChIKeyIJBQKIGPBJRNKY-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.02
Rot. Bonds5

About N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide

N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide (PubChem CID 81329230) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide
PubChem CID81329230
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide
SMILESCC(C)(C)S(=O)CCC(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)19(18)9-8-13(17)16-12-6-4-11(10-15)5-7-12/h4-7H,8-10,15H2,1-3H3,(H,16,17)
InChIKeyIJBQKIGPBJRNKY-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[4-(aminomethyl)phenyl]-2-tert-butylsulfinylacetamide
CID 81329339
N'-[4-(aminomethyl)phenyl]-N-(4-methylphenyl)butanediamide
CID 143641353
N-[4-(aminomethyl)phenyl]-3-(2-methylbutylsulfinyl)propanamide
CID 107767224
N-[3-(aminomethyl)phenyl]-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107767041
2-amino-N-[4-(aminomethyl)phenyl]-2-methylpropanamide
CID 110480064
N-[4-(aminomethyl)phenyl]-3-[2-(dimethylamino)ethyl-methylamino]propanamide
CID 63694622
N-[4-(aminomethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 43152378
N-[4-(aminomethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yloxy)propanamide
CID 66277586
N-[4-(aminomethyl)phenyl]-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63693042
N-[4-(aminomethyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide
CID 64698213
N-[4-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 16792149
3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide
CID 47087807

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide (CID 81329230) is N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide is CC(C)(C)S(=O)CCC(=O)Nc1ccc(CN)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide?
The InChIKey is IJBQKIGPBJRNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,3)19(18)9-8-13(17)16-12-6-4-11(10-15)5-7-12/h4-7H,8-10,15H2,1-3H3,(H,16,17).
What are the key properties of N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide?
N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide has a molecular weight of 282.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide is sourced from PubChem (CID 81329230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).