1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane

C16H25BrN2 — CID 84606565

IUPAC1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane
SMILESCc1ccc(N2CC(C)(C)CNCC2(C)C)cc1Br
InChIInChI=1S/C16H25BrN2/c1-12-6-7-13(8-14(12)17)19-11-15(2,3)9-18-10-16(19,4)5/h6-8,18H,9-11H2,1-5H3
InChIKeyIARFMZQOJHZPAB-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.97
Rot. Bonds1

About 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane

1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane (PubChem CID 84606565) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane
PubChem CID84606565
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane
SMILESCc1ccc(N2CC(C)(C)CNCC2(C)C)cc1Br
InChIInChI=1S/C16H25BrN2/c1-12-6-7-13(8-14(12)17)19-11-15(2,3)9-18-10-16(19,4)5/h6-8,18H,9-11H2,1-5H3
InChIKeyIARFMZQOJHZPAB-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylphenyl)-2,5,5-trimethylpiperazine
CID 64940433
1-(3-bromo-4-methylphenyl)-N,6,6-trimethylpiperidin-3-amine
CID 117021116
2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile
CID 107280761
2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
CID 117021410
1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one
CID 84606522
1-(3-bromo-4-methylphenyl)-5-ethyl-2,5-dimethylpiperazine
CID 64940819
4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023514
10-(3-bromo-4-methylphenyl)-6,10-diazaspiro[4.6]undecane
CID 64950005
2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610671
1-(3-bromo-4-methylphenyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64970664
1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane
CID 82307433
(3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine
CID 178198080

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane (CID 84606565) is 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane is Cc1ccc(N2CC(C)(C)CNCC2(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane?
The InChIKey is IARFMZQOJHZPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-12-6-7-13(8-14(12)17)19-11-15(2,3)9-18-10-16(19,4)5/h6-8,18H,9-11H2,1-5H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane?
1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane has a molecular weight of 325.29 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepane is sourced from PubChem (CID 84606565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).