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

C15H21NO2S — CID 103701687

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1cc(OC)c(OC)cc1SC
InChIInChI=1S/C15H21NO2S/c1-5-6-7-8-16-11-12-9-13(17-2)14(18-3)10-15(12)19-4/h1,9-10,16H,6-8,11H2,2-4H3
InChIKeyLGHGMUNYGZGAOB-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.93
Rot. Bonds8

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

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine (PubChem CID 103701687) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
PubChem CID103701687
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1cc(OC)c(OC)cc1SC
InChIInChI=1S/C15H21NO2S/c1-5-6-7-8-16-11-12-9-13(17-2)14(18-3)10-15(12)19-4/h1,9-10,16H,6-8,11H2,2-4H3
InChIKeyLGHGMUNYGZGAOB-UHFFFAOYSA-N
XLogP2.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
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]-2-pyrrolidin-1-ylethanamine
CID 64988879
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 64988748
2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701806
N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide
CID 106222338
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103743388
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115646551
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 64988977
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 64988157
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperidin-1-amine
CID 83007460

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine (CID 103701687) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine is C#CCCCNCc1cc(OC)c(OC)cc1SC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine?
The InChIKey is LGHGMUNYGZGAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-5-6-7-8-16-11-12-9-13(17-2)14(18-3)10-15(12)19-4/h1,9-10,16H,6-8,11H2,2-4H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine has a molecular weight of 279.40 g/mol, XLogP of 2.93, 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-yn-1-amine is sourced from PubChem (CID 103701687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).