3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline

C14H21NO2S — CID 114269724

IUPAC3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline
SMILESCOc1cc(NCC2(SC)CCC2)cc(OC)c1
InChIInChI=1S/C14H21NO2S/c1-16-12-7-11(8-13(9-12)17-2)15-10-14(18-3)5-4-6-14/h7-9,15H,4-6,10H2,1-3H3
InChIKeyQPXDQTLTGSCFJT-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.40
Rot. Bonds6

About 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline

3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline (PubChem CID 114269724) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline
PubChem CID114269724
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline
SMILESCOc1cc(NCC2(SC)CCC2)cc(OC)c1
InChIInChI=1S/C14H21NO2S/c1-16-12-7-11(8-13(9-12)17-2)15-10-14(18-3)5-4-6-14/h7-9,15H,4-6,10H2,1-3H3
InChIKeyQPXDQTLTGSCFJT-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol
CID 60896943
2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol
CID 114269839
4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
CID 107268874
5-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]pyridin-3-amine
CID 107268827
2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid
CID 114117492
6-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 107269775
3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269116
[1-[(3-bromo-5-methoxyanilino)methyl]cyclohexyl]methanol
CID 82857380
methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate
CID 114116541
6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114117297
N-[(1-methylsulfanylcyclobutyl)methyl]thiadiazol-5-amine
CID 130506255
6-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]pyridin-3-amine
CID 130506214

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline?
The IUPAC name of 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline (CID 114269724) is 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline.
What is the SMILES notation for 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline?
The canonical SMILES for 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline is COc1cc(NCC2(SC)CCC2)cc(OC)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline?
The InChIKey is QPXDQTLTGSCFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-16-12-7-11(8-13(9-12)17-2)15-10-14(18-3)5-4-6-14/h7-9,15H,4-6,10H2,1-3H3.
What are the key properties of 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline?
3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline has a molecular weight of 267.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline is sourced from PubChem (CID 114269724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).