N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine

C14H21NO2S2 — CID 115685237

IUPACN-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESCOc1cccc(CNCC2CSCCS2)c1OC
InChIInChI=1S/C14H21NO2S2/c1-16-13-5-3-4-11(14(13)17-2)8-15-9-12-10-18-6-7-19-12/h3-5,12,15H,6-10H2,1-2H3
InChIKeyINZIDBSOZQPJAR-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.64
Rot. Bonds6

About N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine

N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine (PubChem CID 115685237) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
PubChem CID115685237
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESCOc1cccc(CNCC2CSCCS2)c1OC
InChIInChI=1S/C14H21NO2S2/c1-16-13-5-3-4-11(14(13)17-2)8-15-9-12-10-18-6-7-19-12/h3-5,12,15H,6-10H2,1-2H3
InChIKeyINZIDBSOZQPJAR-UHFFFAOYSA-N
XLogP2.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 126813894
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxan-4-yl)methanamine
CID 62350684
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
CID 115584763
2-[[(2,3-dimethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927106
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 54931890
1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 95975277
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
N-[(2,3-dimethoxyphenyl)methyl]-1-phenylmethanamine
CID 769797
N'-[(2,3-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 60888346
2-[(2,3-dimethoxyphenyl)methylamino]ethanol
CID 4717256
CID 59317356
CID 59317356
1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 96535964

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine (CID 115685237) is N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine is COc1cccc(CNCC2CSCCS2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The InChIKey is INZIDBSOZQPJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-16-13-5-3-4-11(14(13)17-2)8-15-9-12-10-18-6-7-19-12/h3-5,12,15H,6-10H2,1-2H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine has a molecular weight of 299.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 115685237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).