1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane

C13H19BrN2 — CID 82307445

IUPAC1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane
SMILESCc1cc(Br)ccc1N1CCNCCC1C
InChIInChI=1S/C13H19BrN2/c1-10-9-12(14)3-4-13(10)16-8-7-15-6-5-11(16)2/h3-4,9,11,15H,5-8H2,1-2H3
InChIKeyCRIWFFOUPOYNBZ-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.95
Rot. Bonds1

About 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane

1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane (PubChem CID 82307445) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane
PubChem CID82307445
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane
SMILESCc1cc(Br)ccc1N1CCNCCC1C
InChIInChI=1S/C13H19BrN2/c1-10-9-12(14)3-4-13(10)16-8-7-15-6-5-11(16)2/h3-4,9,11,15H,5-8H2,1-2H3
InChIKeyCRIWFFOUPOYNBZ-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605118
1-(4-bromo-2-methylphenyl)-N-ethyl-2-methylpiperidin-4-amine
CID 54975744
1-(2-methoxy-5-methylphenyl)-7-methyl-1,4-diazepane
CID 82290876
4-[3-(4-bromo-2-methylphenyl)imidazol-4-yl]piperidine
CID 114703160
1-(2-bromophenyl)-2-methyl-1,5-diazocane
CID 117014767
(2R)-1-(2-chloro-4-methylphenyl)-2-methylpiperazine
CID 96808511
1-(4-bromo-2-methylphenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924297
1-(5-bromo-4-fluoro-2-methylphenyl)-2-methylpiperazine
CID 107594272
1-(2-bromo-4-chlorophenyl)-2-methylpiperazine
CID 81271887
1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64869799
(2R)-1-(4-bromo-2-chlorophenyl)-2-methylpiperidine
CID 97103063
1-(2,5-difluoro-4-methylphenyl)-2-methylpiperazine
CID 103587648

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane (CID 82307445) is 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane is Cc1cc(Br)ccc1N1CCNCCC1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane?
The InChIKey is CRIWFFOUPOYNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10-9-12(14)3-4-13(10)16-8-7-15-6-5-11(16)2/h3-4,9,11,15H,5-8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane?
1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane has a molecular weight of 283.21 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 82307445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).