N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine

C16H27NO2S — CID 104926310

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine
SMILESCOc1ccc(C(C)NCCCCCSC)cc1OC
InChIInChI=1S/C16H27NO2S/c1-13(17-10-6-5-7-11-20-4)14-8-9-15(18-2)16(12-14)19-3/h8-9,12-13,17H,5-7,10-11H2,1-4H3
InChIKeyNUXBJFVXUDPJDD-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.89
Rot. Bonds10

About N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine

N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine (PubChem CID 104926310) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine
PubChem CID104926310
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine
SMILESCOc1ccc(C(C)NCCCCCSC)cc1OC
InChIInChI=1S/C16H27NO2S/c1-13(17-10-6-5-7-11-20-4)14-8-9-15(18-2)16(12-14)19-3/h8-9,12-13,17H,5-7,10-11H2,1-4H3
InChIKeyNUXBJFVXUDPJDD-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.89
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

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721453
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115879339
N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
CID 60890070
5-[1-(3,4-dimethoxyphenyl)ethylamino]pentanamide
CID 103529821
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-ethoxypropan-1-amine
CID 43196211
1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
CID 43205840
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 81370452
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine (CID 104926310) is N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine is COc1ccc(C(C)NCCCCCSC)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is NUXBJFVXUDPJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-13(17-10-6-5-7-11-20-4)14-8-9-15(18-2)16(12-14)19-3/h8-9,12-13,17H,5-7,10-11H2,1-4H3.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine?
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 104926310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).