1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine

C15H25BrN2S — CID 63624050

IUPAC1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine
SMILESCCC(N)C(c1cc(Br)cs1)N1CCCC(C)CC1
InChIInChI=1S/C15H25BrN2S/c1-3-13(17)15(14-9-12(16)10-19-14)18-7-4-5-11(2)6-8-18/h9-11,13,15H,3-8,17H2,1-2H3
InChIKeyZERNKEUCUHXLBX-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.41
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine

1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine (PubChem CID 63624050) has the molecular formula C15H25BrN2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine
PubChem CID63624050
Molecular FormulaC15H25BrN2S
Molecular Weight345.35 g/mol
Exact Mass344.09
IUPAC Name1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine
SMILESCCC(N)C(c1cc(Br)cs1)N1CCCC(C)CC1
InChIInChI=1S/C15H25BrN2S/c1-3-13(17)15(14-9-12(16)10-19-14)18-7-4-5-11(2)6-8-18/h9-11,13,15H,3-8,17H2,1-2H3
InChIKeyZERNKEUCUHXLBX-UHFFFAOYSA-N
XLogP4.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine (CID 63624050) is 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine is CCC(N)C(c1cc(Br)cs1)N1CCCC(C)CC1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine?
The InChIKey is ZERNKEUCUHXLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2S/c1-3-13(17)15(14-9-12(16)10-19-14)18-7-4-5-11(2)6-8-18/h9-11,13,15H,3-8,17H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine?
1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine has a molecular weight of 345.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine is sourced from PubChem (CID 63624050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).