N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine

C16H25NO3S — CID 107267050

IUPACN-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCC2(SC)CCC2)c(OC)c1OC
InChIInChI=1S/C16H25NO3S/c1-18-13-7-6-12(14(19-2)15(13)20-3)10-17-11-16(21-4)8-5-9-16/h6-7,17H,5,8-11H2,1-4H3
InChIKeyZNHALOSZIFLJHS-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.09
Rot. Bonds8

About N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine

N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine (PubChem CID 107267050) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
PubChem CID107267050
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCC2(SC)CCC2)c(OC)c1OC
InChIInChI=1S/C16H25NO3S/c1-18-13-7-6-12(14(19-2)15(13)20-3)10-17-11-16(21-4)8-5-9-16/h6-7,17H,5,8-11H2,1-4H3
InChIKeyZNHALOSZIFLJHS-UHFFFAOYSA-N
XLogP3.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethoxyphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267379
1-(2,4-dimethoxyphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267384
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107267051
3-[[(2,3,4-trimethoxyphenyl)methylamino]methyl]oxolan-3-ol
CID 103848244
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
[1-[(2,3,4-trimethoxyphenyl)methylamino]cyclobutyl]methanol
CID 115733194
2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol
CID 107267118
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
1-(2,4-dichlorophenyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 114115787
1-(2-chloro-3,4-dimethoxyphenyl)-N-[(1-ethylcyclobutyl)methyl]methanamine
CID 103741168

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine?
The IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine (CID 107267050) is N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine?
The canonical SMILES for N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine is COc1ccc(CNCC2(SC)CCC2)c(OC)c1OC.
What is the InChIKey of N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine?
The InChIKey is ZNHALOSZIFLJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-18-13-7-6-12(14(19-2)15(13)20-3)10-17-11-16(21-4)8-5-9-16/h6-7,17H,5,8-11H2,1-4H3.
What are the key properties of N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine?
N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine has a molecular weight of 311.45 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine is sourced from PubChem (CID 107267050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).