N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine

C14H23NO2S — CID 113239134

IUPACN-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCOc1ccc(OC)c(CNC(C)CCSC)c1
InChIInChI=1S/C14H23NO2S/c1-11(7-8-18-4)15-10-12-9-13(16-2)5-6-14(12)17-3/h5-6,9,11,15H,7-8,10H2,1-4H3
InChIKeyPMJLMPFMNLICTN-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.93
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine

N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 113239134) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID113239134
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCOc1ccc(OC)c(CNC(C)CCSC)c1
InChIInChI=1S/C14H23NO2S/c1-11(7-8-18-4)15-10-12-9-13(16-2)5-6-14(12)17-3/h5-6,9,11,15H,7-8,10H2,1-4H3
InChIKeyPMJLMPFMNLICTN-UHFFFAOYSA-N
XLogP2.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640127
N-[(2,5-dimethoxyphenyl)methyl]butan-2-amine
CID 43177332
(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine
CID 93035260
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115721915
N-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115623243
N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604383
4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 104646395
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43080290
N-[(2-methoxy-5-methylphenyl)methyl]pentan-2-amine
CID 43406677
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115639965
N-[(2,5-dimethoxyphenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222018

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine (CID 113239134) is N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine is COc1ccc(OC)c(CNC(C)CCSC)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is PMJLMPFMNLICTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11(7-8-18-4)15-10-12-9-13(16-2)5-6-14(12)17-3/h5-6,9,11,15H,7-8,10H2,1-4H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 269.41 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-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 113239134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).