2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide

C13H20N2OS — CID 66348073

IUPAC2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
SMILESCCCNCc1cccc(SC(C)C(N)=O)c1
InChIInChI=1S/C13H20N2OS/c1-3-7-15-9-11-5-4-6-12(8-11)17-10(2)13(14)16/h4-6,8,10,15H,3,7,9H2,1-2H3,(H2,14,16)
InChIKeyTVRSWOBJMINVKZ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.15
Rot. Bonds7

About 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide

2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide (PubChem CID 66348073) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
PubChem CID66348073
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
SMILESCCCNCc1cccc(SC(C)C(N)=O)c1
InChIInChI=1S/C13H20N2OS/c1-3-7-15-9-11-5-4-6-12(8-11)17-10(2)13(14)16/h4-6,8,10,15H,3,7,9H2,1-2H3,(H2,14,16)
InChIKeyTVRSWOBJMINVKZ-UHFFFAOYSA-N
XLogP2.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.15
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

2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanamide
CID 66348346
2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid
CID 83046689
ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate
CID 66347161
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620
N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66347676
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 66346878
2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
CID 66349013
N,N-dimethyl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66348834
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
CID 66349116
N-cyclopentyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66349004
N-methyl-2-[3-(methylaminomethyl)phenyl]sulfanylpropanamide
CID 66346847

Frequently Asked Questions

What is the IUPAC name of 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide?
The IUPAC name of 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide (CID 66348073) is 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide is CCCNCc1cccc(SC(C)C(N)=O)c1.
What is the InChIKey of 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide?
The InChIKey is TVRSWOBJMINVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-7-15-9-11-5-4-6-12(8-11)17-10(2)13(14)16/h4-6,8,10,15H,3,7,9H2,1-2H3,(H2,14,16).
What are the key properties of 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide?
2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide has a molecular weight of 252.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 66348073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).