N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine

C21H27NO2S — CID 119110737

IUPACN-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine
SMILESCOc1ccc(CC(NC2CCSCC2)c2ccccc2)cc1OC
InChIInChI=1S/C21H27NO2S/c1-23-20-9-8-16(15-21(20)24-2)14-19(17-6-4-3-5-7-17)22-18-10-12-25-13-11-18/h3-9,15,18-19,22H,10-14H2,1-2H3
InChIKeyMZQKWFFZNJHNDE-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.47
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine

N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine (PubChem CID 119110737) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine
PubChem CID119110737
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine
SMILESCOc1ccc(CC(NC2CCSCC2)c2ccccc2)cc1OC
InChIInChI=1S/C21H27NO2S/c1-23-20-9-8-16(15-21(20)24-2)14-19(17-6-4-3-5-7-17)22-18-10-12-25-13-11-18/h3-9,15,18-19,22H,10-14H2,1-2H3
InChIKeyMZQKWFFZNJHNDE-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methoxyphenyl)-phenylmethyl]thian-4-amine
CID 75420160
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]piperidine-4-carboxamide
CID 119312818
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]piperidine-4-carboxamide;hydrochloride
CID 119312817
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
3-amino-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]cyclohexane-1-carboxamide
CID 119765075
2-(3,4-dimethoxyphenyl)-N-methyl-1-pyridin-3-ylethanamine
CID 60924306
(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
CID 120791253
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-1-methylpiperidin-4-amine
CID 43373330
4-amino-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]butanamide
CID 119312826
4-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]thiomorpholine
CID 30982621
2-(3,4-dimethoxyphenyl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 3070941
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine (CID 119110737) is N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine is COc1ccc(CC(NC2CCSCC2)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine?
The InChIKey is MZQKWFFZNJHNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-23-20-9-8-16(15-21(20)24-2)14-19(17-6-4-3-5-7-17)22-18-10-12-25-13-11-18/h3-9,15,18-19,22H,10-14H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine?
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine has a molecular weight of 357.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]thian-4-amine is sourced from PubChem (CID 119110737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).