N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine

C14H21NO2S — CID 64988551

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
SMILESCOc1cc(CNC2CCC2)c(SC)cc1OC
InChIInChI=1S/C14H21NO2S/c1-16-12-7-10(9-15-11-5-4-6-11)14(18-3)8-13(12)17-2/h7-8,11,15H,4-6,9H2,1-3H3
InChIKeyLBBNGDNMYDQVSC-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.07
Rot. Bonds6

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine (PubChem CID 64988551) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
PubChem CID64988551
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
SMILESCOc1cc(CNC2CCC2)c(SC)cc1OC
InChIInChI=1S/C14H21NO2S/c1-16-12-7-10(9-15-11-5-4-6-11)14(18-3)8-13(12)17-2/h7-8,11,15H,4-6,9H2,1-3H3
InChIKeyLBBNGDNMYDQVSC-UHFFFAOYSA-N
XLogP3.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676162
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine
CID 115696344
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine
CID 64988814
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine
CID 80716888
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 64988249
N-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclobutanamine
CID 96674047
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79832215
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
CID 787242
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 64988157
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine;hydrobromide
CID 75531363
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417415
N-[(2-methoxy-4,5-dimethylphenyl)methyl]cyclobutanamine
CID 82493922

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine (CID 64988551) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine is COc1cc(CNC2CCC2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine?
The InChIKey is LBBNGDNMYDQVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-16-12-7-10(9-15-11-5-4-6-11)14(18-3)8-13(12)17-2/h7-8,11,15H,4-6,9H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine has a molecular weight of 267.39 g/mol, XLogP of 3.07, 6 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]cyclobutanamine is sourced from PubChem (CID 64988551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).