1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane

C15H23BrN2 — CID 64944752

IUPAC1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2ccc(C)cc2Br)CCCN1
InChIInChI=1S/C15H23BrN2/c1-3-5-13-11-18(9-4-8-17-13)15-7-6-12(2)10-14(15)16/h6-7,10,13,17H,3-5,8-9,11H2,1-2H3
InChIKeyMZACLFDEFYHMCL-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.73
Rot. Bonds3

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

1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane (PubChem CID 64944752) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane
PubChem CID64944752
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2ccc(C)cc2Br)CCCN1
InChIInChI=1S/C15H23BrN2/c1-3-5-13-11-18(9-4-8-17-13)15-7-6-12(2)10-14(15)16/h6-7,10,13,17H,3-5,8-9,11H2,1-2H3
InChIKeyMZACLFDEFYHMCL-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane (CID 64944752) is 1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane is CCCC1CN(c2ccc(C)cc2Br)CCCN1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane?
The InChIKey is MZACLFDEFYHMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-5-13-11-18(9-4-8-17-13)15-7-6-12(2)10-14(15)16/h6-7,10,13,17H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane?
1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane has a molecular weight of 311.27 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 64944752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).