1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane

C15H22BrClN2 — CID 107617323

IUPAC1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane
SMILESCCC(C)C1CN(c2ccc(Br)c(Cl)c2)CCCN1
InChIInChI=1S/C15H22BrClN2/c1-3-11(2)15-10-19(8-4-7-18-15)12-5-6-13(16)14(17)9-12/h5-6,9,11,15,18H,3-4,7-8,10H2,1-2H3
InChIKeyMIPYJVQPFJNNIA-UHFFFAOYSA-N
MW345.71 g/mol
LogP4.32
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane

1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane (PubChem CID 107617323) has the molecular formula C15H22BrClN2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane
PubChem CID107617323
Molecular FormulaC15H22BrClN2
Molecular Weight345.71 g/mol
Exact Mass344.07
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane
SMILESCCC(C)C1CN(c2ccc(Br)c(Cl)c2)CCCN1
InChIInChI=1S/C15H22BrClN2/c1-3-11(2)15-10-19(8-4-7-18-15)12-5-6-13(16)14(17)9-12/h5-6,9,11,15,18H,3-4,7-8,10H2,1-2H3
InChIKeyMIPYJVQPFJNNIA-UHFFFAOYSA-N
XLogP4.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane (CID 107617323) is 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane is CCC(C)C1CN(c2ccc(Br)c(Cl)c2)CCCN1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane?
The InChIKey is MIPYJVQPFJNNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2/c1-3-11(2)15-10-19(8-4-7-18-15)12-5-6-13(16)14(17)9-12/h5-6,9,11,15,18H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane?
1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane has a molecular weight of 345.71 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane is sourced from PubChem (CID 107617323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).