N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide

C15H24N2O2S — CID 107767477

IUPACN-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide
SMILESCC(C)CCS(=O)C(C)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C15H24N2O2S/c1-11(2)8-9-20(19)12(3)15(18)17-14-6-4-13(10-16)5-7-14/h4-7,11-12H,8-10,16H2,1-3H3,(H,17,18)
InChIKeyPJUDWDJAAVDBNZ-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.27
Rot. Bonds7

About N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide

N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide (PubChem CID 107767477) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide
PubChem CID107767477
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide
SMILESCC(C)CCS(=O)C(C)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C15H24N2O2S/c1-11(2)8-9-20(19)12(3)15(18)17-14-6-4-13(10-16)5-7-14/h4-7,11-12H,8-10,16H2,1-3H3,(H,17,18)
InChIKeyPJUDWDJAAVDBNZ-UHFFFAOYSA-N
XLogP2.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(aminomethyl)phenyl]-2-[methyl(3-methylbutyl)amino]propanamide
CID 61425557
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfonyl)propanamide
CID 107767414
1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea
CID 43132978
N-[4-(aminomethyl)phenyl]-2-cyanopropanamide
CID 82506537
N-[4-(aminomethyl)phenyl]-2-(4-methylpentan-2-yloxy)propanamide
CID 60725469
N-[4-(aminomethyl)phenyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 16789668
ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride
CID 174057394
N-[4-(aminomethyl)phenyl]-2-(4-ethylpiperazin-1-yl)propanamide
CID 16789447
N-[4-(aminomethyl)phenyl]-2-(2,2-difluoroethoxy)propanamide
CID 82003922
2-amino-N-[4-(aminomethyl)phenyl]-2-methylpropanamide
CID 110480064
N-[4-(aminomethyl)phenyl]-3-(2-methylbutylsulfinyl)propanamide
CID 107767224
4-(aminomethyl)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 119331702

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide (CID 107767477) is N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide is CC(C)CCS(=O)C(C)C(=O)Nc1ccc(CN)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide?
The InChIKey is PJUDWDJAAVDBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-11(2)8-9-20(19)12(3)15(18)17-14-6-4-13(10-16)5-7-14/h4-7,11-12H,8-10,16H2,1-3H3,(H,17,18).
What are the key properties of N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide?
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide has a molecular weight of 296.44 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide is sourced from PubChem (CID 107767477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).