N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine

C15H25NO2S — CID 64989480

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1cc(OC)c(OC)cc1SC
InChIInChI=1S/C15H25NO2S/c1-5-6-7-8-16-11-12-9-13(17-2)14(18-3)10-15(12)19-4/h9-10,16H,5-8,11H2,1-4H3
InChIKeyKHEXMECYCXCWRU-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.71
Rot. Bonds9

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine (PubChem CID 64989480) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
PubChem CID64989480
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1cc(OC)c(OC)cc1SC
InChIInChI=1S/C15H25NO2S/c1-5-6-7-8-16-11-12-9-13(17-2)14(18-3)10-15(12)19-4/h9-10,16H,5-8,11H2,1-4H3
InChIKeyKHEXMECYCXCWRU-UHFFFAOYSA-N
XLogP3.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.71
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

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-3-ethoxypropan-1-amine
CID 64989395
5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol
CID 107267848
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
CID 103701687
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 64988748
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 4719013
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64988879
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852
N-[(4-methoxy-3-methylsulfanylphenyl)methyl]butan-1-amine
CID 115625509
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-methylpentan-2-amine
CID 115646562
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 115673856

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine (CID 64989480) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine is CCCCCNCc1cc(OC)c(OC)cc1SC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine?
The InChIKey is KHEXMECYCXCWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-5-6-7-8-16-11-12-9-13(17-2)14(18-3)10-15(12)19-4/h9-10,16H,5-8,11H2,1-4H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 64989480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).