N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine

C15H23NO2S — CID 115646570

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1cc(OC)c(OC)cc1SC
InChIInChI=1S/C15H23NO2S/c1-6-7-11(2)16-10-12-8-13(17-3)14(18-4)9-15(12)19-5/h6,8-9,11,16H,1,7,10H2,2-5H3
InChIKeyGVHBQNFRRJNRLE-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.48
Rot. Bonds8

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine (PubChem CID 115646570) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine
PubChem CID115646570
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1cc(OC)c(OC)cc1SC
InChIInChI=1S/C15H23NO2S/c1-6-7-11(2)16-10-12-8-13(17-3)14(18-4)9-15(12)19-5/h6,8-9,11,16H,1,7,10H2,2-5H3
InChIKeyGVHBQNFRRJNRLE-UHFFFAOYSA-N
XLogP3.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 64988656
N-[(2,4,6-trimethoxyphenyl)methyl]pent-4-en-2-amine
CID 115633047
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103743388
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 64988157
N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine
CID 115762436
(2S)-N-[(4-methoxyphenyl)methyl]pent-4-en-2-amine
CID 130367202
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]cyclobutanamine
CID 64988551
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
N-[(2-propan-2-yloxyphenyl)methyl]pent-4-en-2-amine
CID 115633108
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine
CID 115696344

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine (CID 115646570) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine is C=CCC(C)NCc1cc(OC)c(OC)cc1SC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine?
The InChIKey is GVHBQNFRRJNRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-6-7-11(2)16-10-12-8-13(17-3)14(18-4)9-15(12)19-5/h6,8-9,11,16H,1,7,10H2,2-5H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-en-2-amine has a molecular weight of 281.42 g/mol, XLogP of 3.48, 8 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]pent-4-en-2-amine is sourced from PubChem (CID 115646570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).