N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide

C14H18N2OS — CID 54966871

IUPACN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCc1ccccc1C#CCN
InChIInChI=1S/C14H18N2OS/c1-18-10-8-14(17)16-11-13-6-3-2-5-12(13)7-4-9-15/h2-3,5-6H,8-11,15H2,1H3,(H,16,17)
InChIKeyHHOQJEVLCRIRQC-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.37
Rot. Bonds5

About N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide (PubChem CID 54966871) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide
PubChem CID54966871
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCc1ccccc1C#CCN
InChIInChI=1S/C14H18N2OS/c1-18-10-8-14(17)16-11-13-6-3-2-5-12(13)7-4-9-15/h2-3,5-6H,8-11,15H2,1H3,(H,16,17)
InChIKeyHHOQJEVLCRIRQC-UHFFFAOYSA-N
XLogP1.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropanamide
CID 54966873
N-[(2-aminophenyl)methyl]-3-methylsulfanylpropanamide
CID 62057045
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103209963
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520983
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 79158748
2-cyclopropyl-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]acetamide
CID 55031761
3-amino-N-[[2-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 61258455
N-[2-(2-bromophenyl)ethyl]-3-methylsulfanylpropanamide
CID 71935204
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
6-amino-N-[(2-methylsulfanylphenyl)methyl]hexanamide
CID 110482652
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 111697205
2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114701688

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide (CID 54966871) is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCc1ccccc1C#CCN.
What is the InChIKey of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide?
The InChIKey is HHOQJEVLCRIRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-18-10-8-14(17)16-11-13-6-3-2-5-12(13)7-4-9-15/h2-3,5-6H,8-11,15H2,1H3,(H,16,17).
What are the key properties of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide?
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide has a molecular weight of 262.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 54966871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).