2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide

C16H26N2OS — CID 66347435

IUPAC2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
SMILESCNCc1cccc(SC(C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C16H26N2OS/c1-12(2)8-9-18-16(19)13(3)20-15-7-5-6-14(10-15)11-17-4/h5-7,10,12-13,17H,8-9,11H2,1-4H3,(H,18,19)
InChIKeyHAAFMHZKPNVTMX-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.05
Rot. Bonds8

About 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide

2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide (PubChem CID 66347435) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
PubChem CID66347435
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
SMILESCNCc1cccc(SC(C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C16H26N2OS/c1-12(2)8-9-18-16(19)13(3)20-15-7-5-6-14(10-15)11-17-4/h5-7,10,12-13,17H,8-9,11H2,1-4H3,(H,18,19)
InChIKeyHAAFMHZKPNVTMX-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-[3-(methylaminomethyl)phenyl]sulfanylpropanamide
CID 66346847
2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79133388
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 66354927
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
2-[3-(methylaminomethyl)phenoxy]-N-(3-methylbutyl)propanamide
CID 43278240
N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
CID 66347042
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 66346878
2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79140731
N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 66348468
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
CID 66348073

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide (CID 66347435) is 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide is CNCc1cccc(SC(C)C(=O)NCCC(C)C)c1.
What is the InChIKey of 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide?
The InChIKey is HAAFMHZKPNVTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-12(2)8-9-18-16(19)13(3)20-15-7-5-6-14(10-15)11-17-4/h5-7,10,12-13,17H,8-9,11H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide?
2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide has a molecular weight of 294.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 66347435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).