1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine

C16H27BrN2S — CID 65283675

IUPAC1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(Br)s1)N1CCCC(C)(C)CC1
InChIInChI=1S/C16H27BrN2S/c1-4-12(18)15(13-6-7-14(17)20-13)19-10-5-8-16(2,3)9-11-19/h6-7,12,15H,4-5,8-11,18H2,1-3H3
InChIKeyVLBHAKQNPUWINV-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.80
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine

1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine (PubChem CID 65283675) has the molecular formula C16H27BrN2S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine
PubChem CID65283675
Molecular FormulaC16H27BrN2S
Molecular Weight359.38 g/mol
Exact Mass358.11
IUPAC Name1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(Br)s1)N1CCCC(C)(C)CC1
InChIInChI=1S/C16H27BrN2S/c1-4-12(18)15(13-6-7-14(17)20-13)19-10-5-8-16(2,3)9-11-19/h6-7,12,15H,4-5,8-11,18H2,1-3H3
InChIKeyVLBHAKQNPUWINV-UHFFFAOYSA-N
XLogP4.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-amino-1-(5-bromothiophen-2-yl)butyl]-3-methylpiperidin-4-ol
CID 114677962
1-[2-amino-1-(5-chlorothiophen-2-yl)butyl]-4-methylpiperidin-4-ol
CID 81097160
1-(5-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)propan-2-amine
CID 62773231
2-(5-bromothiophen-2-yl)-2-(2,2-dimethylpyrrolidin-1-yl)ethanamine
CID 63216262
1-(4,4-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)butan-2-amine
CID 62935470
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine
CID 62128375
1-(3-bromophenyl)-1-(4,4-dimethylazepan-1-yl)propan-2-amine
CID 65283859
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane
CID 65282791
1-[2-amino-1-(4-chlorophenyl)butyl]-4-methylazepan-4-ol
CID 107403919
1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine
CID 63624050
1-(4,4-dimethylazepan-1-yl)-1-(furan-2-yl)propan-2-amine
CID 65283430
2-(5-bromothiophen-2-yl)-2-(3-ethoxypiperidin-1-yl)ethanamine
CID 54985530

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine (CID 65283675) is 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine is CCC(N)C(c1ccc(Br)s1)N1CCCC(C)(C)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine?
The InChIKey is VLBHAKQNPUWINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2S/c1-4-12(18)15(13-6-7-14(17)20-13)19-10-5-8-16(2,3)9-11-19/h6-7,12,15H,4-5,8-11,18H2,1-3H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine?
1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine has a molecular weight of 359.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-(4,4-dimethylazepan-1-yl)butan-2-amine is sourced from PubChem (CID 65283675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).