3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine

C16H27BrN2S — CID 79052539

IUPAC3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1ccc(Br)s1)C(C)(C)N1CCCCCC1
InChIInChI=1S/C16H27BrN2S/c1-16(2,19-10-6-4-5-7-11-19)14(18-3)12-13-8-9-15(17)20-13/h8-9,14,18H,4-7,10-12H2,1-3H3
InChIKeyKRPBBWGURUQEBZ-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.30
Rot. Bonds5

About 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine

3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine (PubChem CID 79052539) has the molecular formula C16H27BrN2S and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine
PubChem CID79052539
Molecular FormulaC16H27BrN2S
Molecular Weight359.38 g/mol
Exact Mass358.11
IUPAC Name3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1ccc(Br)s1)C(C)(C)N1CCCCCC1
InChIInChI=1S/C16H27BrN2S/c1-16(2,19-10-6-4-5-7-11-19)14(18-3)12-13-8-9-15(17)20-13/h8-9,14,18H,4-7,10-12H2,1-3H3
InChIKeyKRPBBWGURUQEBZ-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromothiophen-2-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine
CID 79068987
3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 79051510
1-(5-ethylthiophen-2-yl)-N,3-dimethyl-3-pyrrolidin-1-ylpentan-2-amine
CID 79068652
1-(5-ethylthiophen-2-yl)-3-methyl-N-propyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051436
1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79055889
N,3-dimethyl-1-(1-methylimidazol-2-yl)-3-piperidin-1-ylbutan-2-amine
CID 79761018
1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine
CID 102619055
[1-(5-bromothiophen-2-yl)-3,3-dimethylbutan-2-yl]hydrazine
CID 105202918
1-(5-bromothiophen-2-yl)-N-methylpropan-2-amine
CID 62602112
N,3-dimethyl-3-piperidin-1-yl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 79052008
(3-methyl-3-piperidin-1-yl-1-thiophen-2-ylbutan-2-yl)hydrazine
CID 105239963
1-(4-bromothiophen-2-yl)-3-methyl-3-piperidin-1-yl-N-propylbutan-2-amine
CID 79052191

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine (CID 79052539) is 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine is CNC(Cc1ccc(Br)s1)C(C)(C)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine?
The InChIKey is KRPBBWGURUQEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2S/c1-16(2,19-10-6-4-5-7-11-19)14(18-3)12-13-8-9-15(17)20-13/h8-9,14,18H,4-7,10-12H2,1-3H3.
What are the key properties of 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine?
3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine has a molecular weight of 359.38 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 79052539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).