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

C17H28BrN3 — CID 104802920

IUPAC3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1cncc(Br)c1)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H28BrN3/c1-17(2,21-8-6-4-5-7-9-21)16(19-3)11-14-10-15(18)13-20-12-14/h10,12-13,16,19H,4-9,11H2,1-3H3
InChIKeyASPHKTDTBRVAAB-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.63
Rot. Bonds5

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

3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine (PubChem CID 104802920) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine
PubChem CID104802920
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1cncc(Br)c1)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H28BrN3/c1-17(2,21-8-6-4-5-7-9-21)16(19-3)11-14-10-15(18)13-20-12-14/h10,12-13,16,19H,4-9,11H2,1-3H3
InChIKeyASPHKTDTBRVAAB-UHFFFAOYSA-N
XLogP3.63
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-3-pyridinyl)-N,3-dimethyl-3-piperidin-1-ylpentan-2-amine
CID 104802967
1-(5-bromo-3-pyridinyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104802895
[1-(5-bromo-3-pyridinyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-yl]hydrazine
CID 105241024
[1-(5-bromo-3-pyridinyl)-3-methyl-3-morpholin-4-ylbutan-2-yl]hydrazine
CID 105240025
1-(5-bromo-3-pyridinyl)-N,3-dimethyl-3-morpholin-4-ylpentan-2-amine
CID 104802978
1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79055889
1-(5-bromo-3-pyridinyl)-3-N,3-N,3-triethyl-2-N-methylpentane-2,3-diamine
CID 104803000
2-(5-bromo-3-pyridinyl)-1-cyclopentyl-N-methylethanamine
CID 104801480
N,3-dimethyl-3-piperidin-1-yl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 79052008
1-(5-bromo-3-pyridinyl)-2-N,3-N,3-N-triethyl-3-methylpentane-2,3-diamine
CID 104802945
1-(5-bromo-3-pyridinyl)-3,3-dimethyl-N-propylbutan-2-amine
CID 104801436
4-(5-bromo-3-pyridinyl)-N,N-diethyl-3-hydrazinyl-2-methylbutan-2-amine
CID 105239177

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine (CID 104802920) is 3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine is CNC(Cc1cncc(Br)c1)C(C)(C)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine?
The InChIKey is ASPHKTDTBRVAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-17(2,21-8-6-4-5-7-9-21)16(19-3)11-14-10-15(18)13-20-12-14/h10,12-13,16,19H,4-9,11H2,1-3H3.
What are the key properties of 3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine?
3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine has a molecular weight of 354.34 g/mol, XLogP of 3.63, 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-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 104802920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).