4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane

C15H22Br2N2 — CID 113413840

IUPAC4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane
SMILESCC(C)(C)C1CCCN(c2ncc(Br)cc2Br)CC1
InChIInChI=1S/C15H22Br2N2/c1-15(2,3)11-5-4-7-19(8-6-11)14-13(17)9-12(16)10-18-14/h9-11H,4-8H2,1-3H3
InChIKeySRYXIDSIWUPZJQ-UHFFFAOYSA-N
MW390.16 g/mol
LogP5.26
Rot. Bonds1

About 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane

4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane (PubChem CID 113413840) has the molecular formula C15H22Br2N2 and a molecular weight of 390.16 g/mol. Its IUPAC name is 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane.

Molecular Properties

Compound Name4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane
PubChem CID113413840
Molecular FormulaC15H22Br2N2
Molecular Weight390.16 g/mol
Exact Mass388.01
IUPAC Name4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane
SMILESCC(C)(C)C1CCCN(c2ncc(Br)cc2Br)CC1
InChIInChI=1S/C15H22Br2N2/c1-15(2,3)11-5-4-7-19(8-6-11)14-13(17)9-12(16)10-18-14/h9-11H,4-8H2,1-3H3
InChIKeySRYXIDSIWUPZJQ-UHFFFAOYSA-N
XLogP5.26
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.16
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(3-tert-butylpyrrolidin-1-yl)-3-fluoropyridine
CID 104925342
5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
CID 62085266
1-(3-bromo-5-methyl-2-pyridinyl)-4-propylazepane
CID 105367961
3,5-dibromo-2-(3-bromo-4-methylpiperidin-1-yl)pyridine
CID 102960994
8-(3,5-dibromo-2-pyridinyl)-8-azaspiro[4.5]decane
CID 113413836
6-(4-tert-butylpiperidin-1-yl)-5-methylpyridin-3-amine
CID 62475559
1-(3,5-dibromo-2-pyridinyl)-4-methylpyrrolidin-3-ol
CID 131140975
1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane
CID 114837143
5-bromo-6-(4-propan-2-ylazepan-1-yl)pyridin-3-amine
CID 79535102
5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine
CID 114236680
1-[1-(3,5-dibromo-2-pyridinyl)piperidin-4-yl]pyrazol-3-amine
CID 107110309
6-(4-tert-butylpiperidin-1-yl)-5-methylpyridine-3-carbaldehyde
CID 80631324

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane?
The IUPAC name of 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane (CID 113413840) is 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane.
What is the SMILES notation for 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane?
The canonical SMILES for 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane is CC(C)(C)C1CCCN(c2ncc(Br)cc2Br)CC1.
What is the InChIKey of 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane?
The InChIKey is SRYXIDSIWUPZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2/c1-15(2,3)11-5-4-7-19(8-6-11)14-13(17)9-12(16)10-18-14/h9-11H,4-8H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane?
4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane has a molecular weight of 390.16 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane is sourced from PubChem (CID 113413840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).