1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine

C16H27NO2S — CID 11461761

IUPAC1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
SMILESCCCCCSc1cc(OC)c(CC(C)N)cc1OC
InChIInChI=1S/C16H27NO2S/c1-5-6-7-8-20-16-11-14(18-3)13(9-12(2)17)10-15(16)19-4/h10-12H,5-9,17H2,1-4H3
InChIKeyQJIMRIAYMMVZRY-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.88
Rot. Bonds9

About 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine

1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine (PubChem CID 11461761) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
PubChem CID11461761
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
SMILESCCCCCSc1cc(OC)c(CC(C)N)cc1OC
InChIInChI=1S/C16H27NO2S/c1-5-6-7-8-20-16-11-14(18-3)13(9-12(2)17)10-15(16)19-4/h10-12H,5-9,17H2,1-4H3
InChIKeyQJIMRIAYMMVZRY-UHFFFAOYSA-N
XLogP3.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.88
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

2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
CID 3075990
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane
CID 142098543
2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
CID 11818038
1-(4-hexyl-2,5-dimethoxyphenyl)butan-2-amine
CID 165123636
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine
CID 63818309
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
CID 165123589
(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
CID 6449154

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine?
The IUPAC name of 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine (CID 11461761) is 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine?
The canonical SMILES for 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine is CCCCCSc1cc(OC)c(CC(C)N)cc1OC.
What is the InChIKey of 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine?
The InChIKey is QJIMRIAYMMVZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-5-6-7-8-20-16-11-14(18-3)13(9-12(2)17)10-15(16)19-4/h10-12H,5-9,17H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine?
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine has a molecular weight of 297.46 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 11461761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).