1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine

C16H29N3S — CID 74251551

IUPAC1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine
SMILESCN(C)Cc1csc(CN2CCCC(N(C)C)CC2)c1
InChIInChI=1S/C16H29N3S/c1-17(2)11-14-10-16(20-13-14)12-19-8-5-6-15(7-9-19)18(3)4/h10,13,15H,5-9,11-12H2,1-4H3
InChIKeyWAEKZAIDHILBQU-UHFFFAOYSA-N
MW295.50 g/mol
LogP2.73
Rot. Bonds5

About 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine

1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine (PubChem CID 74251551) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine
PubChem CID74251551
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine
SMILESCN(C)Cc1csc(CN2CCCC(N(C)C)CC2)c1
InChIInChI=1S/C16H29N3S/c1-17(2)11-14-10-16(20-13-14)12-19-8-5-6-15(7-9-19)18(3)4/h10,13,15H,5-9,11-12H2,1-4H3
InChIKeyWAEKZAIDHILBQU-UHFFFAOYSA-N
XLogP2.73
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine (CID 74251551) is 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine is CN(C)Cc1csc(CN2CCCC(N(C)C)CC2)c1.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine?
The InChIKey is WAEKZAIDHILBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-17(2)11-14-10-16(20-13-14)12-19-8-5-6-15(7-9-19)18(3)4/h10,13,15H,5-9,11-12H2,1-4H3.
What are the key properties of 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine?
1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine has a molecular weight of 295.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-N,N-dimethylazepan-4-amine is sourced from PubChem (CID 74251551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).