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

C16H25BrN2 — CID 81289696

IUPAC1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2ccc(Br)cc2CC)CCCN1
InChIInChI=1S/C16H25BrN2/c1-3-6-15-12-19(10-5-9-18-15)16-8-7-14(17)11-13(16)4-2/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3
InChIKeyKZHHLRVCPGMALG-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.98
Rot. Bonds4

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

1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane (PubChem CID 81289696) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane
PubChem CID81289696
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2ccc(Br)cc2CC)CCCN1
InChIInChI=1S/C16H25BrN2/c1-3-6-15-12-19(10-5-9-18-15)16-8-7-14(17)11-13(16)4-2/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3
InChIKeyKZHHLRVCPGMALG-UHFFFAOYSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane (CID 81289696) is 1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane is CCCC1CN(c2ccc(Br)cc2CC)CCCN1.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane?
The InChIKey is KZHHLRVCPGMALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-3-6-15-12-19(10-5-9-18-15)16-8-7-14(17)11-13(16)4-2/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane?
1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane has a molecular weight of 325.29 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 81289696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).