1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane

C14H21BrN2 — CID 114870455

IUPAC1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane
SMILESCc1cc(N2CCCC(C)(C)CC2)ncc1Br
InChIInChI=1S/C14H21BrN2/c1-11-9-13(16-10-12(11)15)17-7-4-5-14(2,3)6-8-17/h9-10H,4-8H2,1-3H3
InChIKeyWMUXDMCUEIBCRZ-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.17
Rot. Bonds1

About 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane

1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane (PubChem CID 114870455) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane.

Molecular Properties

Compound Name1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane
PubChem CID114870455
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane
SMILESCc1cc(N2CCCC(C)(C)CC2)ncc1Br
InChIInChI=1S/C14H21BrN2/c1-11-9-13(16-10-12(11)15)17-7-4-5-14(2,3)6-8-17/h9-10H,4-8H2,1-3H3
InChIKeyWMUXDMCUEIBCRZ-UHFFFAOYSA-N
XLogP4.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Amino-5-bromo-4-methylpyridine
CID 817695
1-(3-Bromopyridin-2-yl)-4-methylpiperazine
CID 12203911
2-Amino-5-bromo-3-methylpyridine
CID 137934
2-Amino-3-bromo-5-methylpyridine
CID 519380
5-bromo-N-[4-(diethylamino)benzyl]-2-pyridinamine
CID 975753
2-Bromo-5-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]pyridine
CID 44376469
N-[(4-bromophenyl)methyl]-4-methylpyridin-2-amine
CID 975672
N1-((4-Bromophenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine
CID 26764
Pyridine, 2-(N-(2-diethylaminoethyl)-N-pentylamino)-4-methyl-
CID 212051
Pyridine, 2-(N-(2-dimethylaminoethyl)-N-hexylamino)-4-methyl-
CID 212053
Pyridine, 2-((m-bromobenzyl)(2-(dimethylamino)ethyl)amino)-
CID 3039937
Pyridine, 2-((o-bromobenzyl)(2-(diethylamino)ethyl)amino)-
CID 3057332

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane?
The IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane (CID 114870455) is 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane.
What is the SMILES notation for 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane?
The canonical SMILES for 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane is Cc1cc(N2CCCC(C)(C)CC2)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane?
The InChIKey is WMUXDMCUEIBCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-11-9-13(16-10-12(11)15)17-7-4-5-14(2,3)6-8-17/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane?
1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane has a molecular weight of 297.24 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane is sourced from PubChem (CID 114870455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).