N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine

C14H21NO2S — CID 125142903

IUPACN-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine
SMILESCOc1cccc(OC)c1CNC[C@@H]1CCSC1
InChIInChI=1S/C14H21NO2S/c1-16-13-4-3-5-14(17-2)12(13)9-15-8-11-6-7-18-10-11/h3-5,11,15H,6-10H2,1-2H3/t11-/m0/s1
InChIKeyYKPLFBDRODXGKR-NSHDSACASA-N
MW267.39 g/mol
LogP2.55
Rot. Bonds6

About N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine

N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine (PubChem CID 125142903) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine
PubChem CID125142903
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine
SMILESCOc1cccc(OC)c1CNC[C@@H]1CCSC1
InChIInChI=1S/C14H21NO2S/c1-16-13-4-3-5-14(17-2)12(13)9-15-8-11-6-7-18-10-11/h3-5,11,15H,6-10H2,1-2H3/t11-/m0/s1
InChIKeyYKPLFBDRODXGKR-NSHDSACASA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Acetamide, N-((2,6-dimethoxyphenyl)methyl)-
CID 18718180
2-(2,4-Dimethoxyphenyl)pyrrolidine
CID 5236071
2-(2-Methoxyphenyl)-1,3-thiazolidine
CID 218556
4-[(2,4-Dimethoxy-3-methylphenyl)methyl]thiomorpholine
CID 754053
[(2,4-Dimethoxyphenyl)methyl](ethyl)amine
CID 2250967
(2,4-Dimethoxybenzyl)(1-ethylpropyl)amine
CID 775201
N-(2,6-dimethoxybenzyl)-3-[(2-fluorobenzyl)thio]propanamide
CID 5053574
2-(2-Methoxyphenyl)-1,3-thiazolidin-4-one
CID 3411758
2-(2-Methoxyphenyl)-5-methyl-2,5-dihydro-1,3-thiazol-4-ol
CID 3068034
[(2,4-Dimethoxyphenyl)methyl](methyl)amine
CID 2416536
1-(2,6-Dimethoxybenzyl)-N-methylpiperidine-4-amine
CID 2761132
Tert-butyl[(2,4-dimethoxyphenyl)methyl]amine
CID 4719047

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine?
The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine (CID 125142903) is N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine.
What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine?
The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine is COc1cccc(OC)c1CNC[C@@H]1CCSC1.
What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine?
The InChIKey is YKPLFBDRODXGKR-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO2S/c1-16-13-4-3-5-14(17-2)12(13)9-15-8-11-6-7-18-10-11/h3-5,11,15H,6-10H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine?
N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine has a molecular weight of 267.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine is sourced from PubChem (CID 125142903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).