N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine

C14H21NO2S — CID 115584763

IUPACN-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
SMILESCOc1cccc(CNC2CCSCC2)c1OC
InChIInChI=1S/C14H21NO2S/c1-16-13-5-3-4-11(14(13)17-2)10-15-12-6-8-18-9-7-12/h3-5,12,15H,6-10H2,1-2H3
InChIKeyMLHXOHNDKLIWSU-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.69
Rot. Bonds5

About N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine

N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine (PubChem CID 115584763) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
PubChem CID115584763
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
SMILESCOc1cccc(CNC2CCSCC2)c1OC
InChIInChI=1S/C14H21NO2S/c1-16-13-5-3-4-11(14(13)17-2)10-15-12-6-8-18-9-7-12/h3-5,12,15H,6-10H2,1-2H3
InChIKeyMLHXOHNDKLIWSU-UHFFFAOYSA-N
XLogP2.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 17295654
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
N-[(3-ethoxy-2-methoxyphenyl)methyl]thiolan-3-amine
CID 103701615
N-[[3-methoxy-2-(methoxymethoxy)phenyl]methyl]cyclopropanamine
CID 65365555
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081816
N-[(2,3-dimethoxyphenyl)methyl]-1-propylpiperidin-4-amine
CID 28718160
N-[(2-ethoxy-3-methoxyphenyl)methyl]cyclopentanamine
CID 4717334
(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine
CID 95986911
N-[[2-(2-fluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
CID 80698601
N-[[2-(methoxymethyl)phenyl]methyl]thian-4-amine
CID 60743823
N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
CID 115578053
trans-(1S,2S)-2-[(2,3-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 94414022

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine (CID 115584763) is N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine is COc1cccc(CNC2CCSCC2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine?
The InChIKey is MLHXOHNDKLIWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-16-13-5-3-4-11(14(13)17-2)10-15-12-6-8-18-9-7-12/h3-5,12,15H,6-10H2,1-2H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine?
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine has a molecular weight of 267.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine is sourced from PubChem (CID 115584763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).