N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide

C15H24N2O2S — CID 107766804

IUPACN-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide
SMILESCCCCCS(=O)CCC(=O)Nc1ccccc1CN
InChIInChI=1S/C15H24N2O2S/c1-2-3-6-10-20(19)11-9-15(18)17-14-8-5-4-7-13(14)12-16/h4-5,7-8H,2-3,6,9-12,16H2,1H3,(H,17,18)
InChIKeyXBJZNFQDAIINJK-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.41
Rot. Bonds9

About N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide

N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide (PubChem CID 107766804) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide
PubChem CID107766804
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide
SMILESCCCCCS(=O)CCC(=O)Nc1ccccc1CN
InChIInChI=1S/C15H24N2O2S/c1-2-3-6-10-20(19)11-9-15(18)17-14-8-5-4-7-13(14)12-16/h4-5,7-8H,2-3,6,9-12,16H2,1H3,(H,17,18)
InChIKeyXBJZNFQDAIINJK-UHFFFAOYSA-N
XLogP2.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide
CID 81332822
N-(3-amino-2-methylphenyl)-3-pentylsulfinylpropanamide
CID 107753558
N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide
CID 107767323
N-[2-(aminomethyl)phenyl]-4-[methyl(pentyl)amino]butanamide
CID 43294538
N-[2-(aminomethyl)phenyl]-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107767023
N-[2-(aminomethyl)phenyl]-3-(cyclopentylmethylsulfinyl)propanamide
CID 81334230
N-(2-amino-4-chlorophenyl)-3-pentylsulfinylpropanamide
CID 107753534
N-(2-ethylphenyl)heptanamide
CID 4582103
N-(2-ethylphenyl)undecanamide
CID 5078439
N-(2-amino-5-chlorophenyl)-3-pentylsulfinylpropanamide
CID 107753533
N-[2-(aminomethyl)phenyl]-N'-hydroxyoctanediamide
CID 143322146
N-[2-(aminomethyl)phenyl]-4,4-dimethylpentanamide
CID 114212815

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide?
The IUPAC name of N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide (CID 107766804) is N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide.
What is the SMILES notation for N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide?
The canonical SMILES for N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide is CCCCCS(=O)CCC(=O)Nc1ccccc1CN.
What is the InChIKey of N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide?
The InChIKey is XBJZNFQDAIINJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-2-3-6-10-20(19)11-9-15(18)17-14-8-5-4-7-13(14)12-16/h4-5,7-8H,2-3,6,9-12,16H2,1H3,(H,17,18).
What are the key properties of N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide?
N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide has a molecular weight of 296.44 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide is sourced from PubChem (CID 107766804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).