N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide

C14H22N2O3S — CID 81332822

IUPACN-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide
SMILESCOCCCS(=O)CCC(=O)Nc1ccccc1CN
InChIInChI=1S/C14H22N2O3S/c1-19-8-4-9-20(18)10-7-14(17)16-13-6-3-2-5-12(13)11-15/h2-3,5-6H,4,7-11,15H2,1H3,(H,16,17)
InChIKeyAUNFVUPECDSVSU-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.26
Rot. Bonds9

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

N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide (PubChem CID 81332822) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide
PubChem CID81332822
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide
SMILESCOCCCS(=O)CCC(=O)Nc1ccccc1CN
InChIInChI=1S/C14H22N2O3S/c1-19-8-4-9-20(18)10-7-14(17)16-13-6-3-2-5-12(13)11-15/h2-3,5-6H,4,7-11,15H2,1H3,(H,16,17)
InChIKeyAUNFVUPECDSVSU-UHFFFAOYSA-N
XLogP1.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide
CID 107766804
N-(4-amino-2-chlorophenyl)-3-(3-methoxypropylsulfinyl)propanamide
CID 63856685
N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide
CID 107767323
N-[2-(aminomethyl)phenyl]-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107767023
N-[2-(aminomethyl)phenyl]-3-(cyclopentylmethylsulfinyl)propanamide
CID 81334230
2-hydroxy-N-[2-(3-methoxypropyl)phenyl]acetamide
CID 70333510
N-[2-(aminomethyl)phenyl]-3-[cyclopropyl(2-methoxyethyl)amino]propanamide
CID 61453286
2-[2-(3-methoxypropanoylamino)phenyl]acetic acid
CID 55091248
4-amino-N-[2-(methoxymethyl)phenyl]butanamide
CID 43701002
N-[2-(aminomethyl)phenyl]-N'-hydroxyoctanediamide
CID 143322146
N-[2-(aminomethyl)phenyl]-4,4-dimethylpentanamide
CID 114212815
N-[2-(aminomethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 63753752

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide?
The IUPAC name of N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide (CID 81332822) is N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide.
What is the SMILES notation for N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide?
The canonical SMILES for N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide is COCCCS(=O)CCC(=O)Nc1ccccc1CN.
What is the InChIKey of N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide?
The InChIKey is AUNFVUPECDSVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-19-8-4-9-20(18)10-7-14(17)16-13-6-3-2-5-12(13)11-15/h2-3,5-6H,4,7-11,15H2,1H3,(H,16,17).
What are the key properties of N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide?
N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide has a molecular weight of 298.41 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide is sourced from PubChem (CID 81332822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).