4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline

C16H26N2S2 — CID 115696118

IUPAC4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CNCC2CSCCS2)cc1
InChIInChI=1S/C16H26N2S2/c1-3-18(4-2)15-7-5-14(6-8-15)11-17-12-16-13-19-9-10-20-16/h5-8,16-17H,3-4,9-13H2,1-2H3
InChIKeyOGUCUYMLASRHQJ-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.47
Rot. Bonds7

About 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline

4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline (PubChem CID 115696118) has the molecular formula C16H26N2S2 and a molecular weight of 310.53 g/mol. Its IUPAC name is 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline
PubChem CID115696118
Molecular FormulaC16H26N2S2
Molecular Weight310.53 g/mol
Exact Mass310.15
IUPAC Name4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CNCC2CSCCS2)cc1
InChIInChI=1S/C16H26N2S2/c1-3-18(4-2)15-7-5-14(6-8-15)11-17-12-16-13-19-9-10-20-16/h5-8,16-17H,3-4,9-13H2,1-2H3
InChIKeyOGUCUYMLASRHQJ-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
CID 115685290
N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine
CID 126819995
1-(1,4-dithian-2-yl)-N-[(2-ethylphenyl)methyl]methanamine
CID 113489338
1-(1,4-dithian-2-yl)-N-(furan-3-ylmethyl)methanamine
CID 115696098
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943
1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 115696225
2-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 126813894
1-(1,4-dithian-2-yl)-N-(1H-indol-5-ylmethyl)methanamine
CID 102912029
1-(1,4-dithian-2-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 115685226
4-[(2-cyclohexylethylamino)methyl]-N,N-diethylaniline
CID 63448419
3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
CID 115696182

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline?
The IUPAC name of 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline (CID 115696118) is 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline is CCN(CC)c1ccc(CNCC2CSCCS2)cc1.
What is the InChIKey of 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline?
The InChIKey is OGUCUYMLASRHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S2/c1-3-18(4-2)15-7-5-14(6-8-15)11-17-12-16-13-19-9-10-20-16/h5-8,16-17H,3-4,9-13H2,1-2H3.
What are the key properties of 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline?
4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline has a molecular weight of 310.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline is sourced from PubChem (CID 115696118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).