4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine

C13H21NO2S — CID 117391930

IUPAC4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine
SMILESCOc1cc(CCCCN)cc(SC)c1OC
InChIInChI=1S/C13H21NO2S/c1-15-11-8-10(6-4-5-7-14)9-12(17-3)13(11)16-2/h8-9H,4-7,14H2,1-3H3
InChIKeyZAXZBRGEYQCSCP-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.71
Rot. Bonds7

About 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine

4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine (PubChem CID 117391930) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine
PubChem CID117391930
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine
SMILESCOc1cc(CCCCN)cc(SC)c1OC
InChIInChI=1S/C13H21NO2S/c1-15-11-8-10(6-4-5-7-14)9-12(17-3)13(11)16-2/h8-9H,4-7,14H2,1-3H3
InChIKeyZAXZBRGEYQCSCP-UHFFFAOYSA-N
XLogP2.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene
CID 15052387
3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine
CID 82161696
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
CID 117328078
4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine
CID 117486751
5-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491322
3-(3-bromo-4-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117470282
2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride
CID 86250350
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570
4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine
CID 90212889

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine?
The IUPAC name of 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine (CID 117391930) is 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine?
The canonical SMILES for 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine is COc1cc(CCCCN)cc(SC)c1OC.
What is the InChIKey of 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine?
The InChIKey is ZAXZBRGEYQCSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-15-11-8-10(6-4-5-7-14)9-12(17-3)13(11)16-2/h8-9H,4-7,14H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine?
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 117391930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).