1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane

C15H23BrN2 — CID 64945554

IUPAC1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(c2ccccc2Br)CCCN1
InChIInChI=1S/C15H23BrN2/c1-15(2,3)14-11-18(10-6-9-17-14)13-8-5-4-7-12(13)16/h4-5,7-8,14,17H,6,9-11H2,1-3H3
InChIKeyHRXCNSNJDDPJQK-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.66
Rot. Bonds1

About 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane

1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane (PubChem CID 64945554) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane
PubChem CID64945554
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(c2ccccc2Br)CCCN1
InChIInChI=1S/C15H23BrN2/c1-15(2,3)14-11-18(10-6-9-17-14)13-8-5-4-7-12(13)16/h4-5,7-8,14,17H,6,9-11H2,1-3H3
InChIKeyHRXCNSNJDDPJQK-UHFFFAOYSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107640121
1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane
CID 64943015
3-tert-butyl-1-(2,5-dimethylphenyl)-1,4-diazepane
CID 64941132
1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane
CID 65499489
3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane
CID 64943909
1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107617304
3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane
CID 79785795
3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane
CID 64944939
3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine
CID 64925681
1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane
CID 64943420
1-(2-bromophenyl)-3-cyclohexylpiperazine
CID 64926277
3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
CID 83081602

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane?
The IUPAC name of 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane (CID 64945554) is 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane is CC(C)(C)C1CN(c2ccccc2Br)CCCN1.
What is the InChIKey of 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane?
The InChIKey is HRXCNSNJDDPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-15(2,3)14-11-18(10-6-9-17-14)13-8-5-4-7-12(13)16/h4-5,7-8,14,17H,6,9-11H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane?
1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane has a molecular weight of 311.27 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane is sourced from PubChem (CID 64945554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).