2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide

C13H20N2OS — CID 113384918

IUPAC2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
SMILESCC(C)CNCc1ccc(SCC(N)=O)cc1
InChIInChI=1S/C13H20N2OS/c1-10(2)7-15-8-11-3-5-12(6-4-11)17-9-13(14)16/h3-6,10,15H,7-9H2,1-2H3,(H2,14,16)
InChIKeyNNMQMYZEGXEPJJ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.01
Rot. Bonds7

About 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide

2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide (PubChem CID 113384918) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
PubChem CID113384918
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
SMILESCC(C)CNCc1ccc(SCC(N)=O)cc1
InChIInChI=1S/C13H20N2OS/c1-10(2)7-15-8-11-3-5-12(6-4-11)17-9-13(14)16/h3-6,10,15H,7-9H2,1-2H3,(H2,14,16)
InChIKeyNNMQMYZEGXEPJJ-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497087
2-methyl-N-[(4-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 63808063
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63806489
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 4725253
2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid
CID 115240702
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2-hydroxy-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 106170579
N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198540
N-[[4-(difluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 115523367
N-(2-methylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetamide
CID 115621832
2-[[(4-ethylsulfanylphenyl)methylamino]methyl]-3-methylbutan-1-ol
CID 115252075
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805959

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide?
The IUPAC name of 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide (CID 113384918) is 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide is CC(C)CNCc1ccc(SCC(N)=O)cc1.
What is the InChIKey of 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide?
The InChIKey is NNMQMYZEGXEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10(2)7-15-8-11-3-5-12(6-4-11)17-9-13(14)16/h3-6,10,15H,7-9H2,1-2H3,(H2,14,16).
What are the key properties of 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide?
2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide has a molecular weight of 252.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 113384918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).