N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine

C14H21NO3S — CID 80716888

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine
SMILESCOc1cc(CNC2CCOC2)c(SC)cc1OC
InChIInChI=1S/C14H21NO3S/c1-16-12-6-10(8-15-11-4-5-18-9-11)14(19-3)7-13(12)17-2/h6-7,11,15H,4-5,8-9H2,1-3H3
InChIKeyXIBDDUBAXLPLHE-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.30
Rot. Bonds6

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine (PubChem CID 80716888) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine
PubChem CID80716888
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine
SMILESCOc1cc(CNC2CCOC2)c(SC)cc1OC
InChIInChI=1S/C14H21NO3S/c1-16-12-6-10(8-15-11-4-5-18-9-11)14(19-3)7-13(12)17-2/h6-7,11,15H,4-5,8-9H2,1-3H3
InChIKeyXIBDDUBAXLPLHE-UHFFFAOYSA-N
XLogP2.30
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
CID 64988551
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine
CID 115696344
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
CID 55188586
(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
CID 98485911
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine
CID 64988814
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 64988249
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676162
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 64988445
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 64988157
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine
CID 64988294
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79832215
1-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]ethanol
CID 64988404

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine (CID 80716888) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine is COc1cc(CNC2CCOC2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine?
The InChIKey is XIBDDUBAXLPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-16-12-6-10(8-15-11-4-5-18-9-11)14(19-3)7-13(12)17-2/h6-7,11,15H,4-5,8-9H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine has a molecular weight of 283.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine is sourced from PubChem (CID 80716888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).