1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane

C13H19BrN2 — CID 754084

IUPAC1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C13H19BrN2/c1-15-7-4-8-16(10-9-15)11-12-5-2-3-6-13(12)14/h2-3,5-6H,4,7-11H2,1H3
InChIKeyAUBPAHGOPMKHON-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.59
Rot. Bonds2

About 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane

1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 754084) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID754084
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C13H19BrN2/c1-15-7-4-8-16(10-9-15)11-12-5-2-3-6-13(12)14/h2-3,5-6H,4,7-11H2,1H3
InChIKeyAUBPAHGOPMKHON-UHFFFAOYSA-N
XLogP2.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane (CID 754084) is 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane is CN1CCCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is AUBPAHGOPMKHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-15-7-4-8-16(10-9-15)11-12-5-2-3-6-13(12)14/h2-3,5-6H,4,7-11H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane?
1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 283.21 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 754084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).