1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane

C13H18BrClN2 — CID 107079656

IUPAC1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2cccc(Cl)c2CBr)CC1
InChIInChI=1S/C13H18BrClN2/c1-16-6-3-7-17(9-8-16)13-5-2-4-12(15)11(13)10-14/h2,4-5H,3,6-10H2,1H3
InChIKeyOZJMHRVBJDQBEN-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.38
Rot. Bonds2

About 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane

1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane (PubChem CID 107079656) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane
PubChem CID107079656
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2cccc(Cl)c2CBr)CC1
InChIInChI=1S/C13H18BrClN2/c1-16-6-3-7-17(9-8-16)13-5-2-4-12(15)11(13)10-14/h2,4-5H,3,6-10H2,1H3
InChIKeyOZJMHRVBJDQBEN-UHFFFAOYSA-N
XLogP3.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-6-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-methylmethanamine
CID 43281338
1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine
CID 107079569
1-[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43280415
1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine
CID 107082799
2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine
CID 107079284
4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine
CID 107083539
[2-(azocan-1-yl)-6-chlorophenyl]methanamine
CID 28965332
1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine
CID 107080806
1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111771969
1-(2-chloro-6-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787072
4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine
CID 107085169
O-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]hydroxylamine
CID 117111225

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane (CID 107079656) is 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane is CN1CCCN(c2cccc(Cl)c2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane?
The InChIKey is OZJMHRVBJDQBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-16-6-3-7-17(9-8-16)13-5-2-4-12(15)11(13)10-14/h2,4-5H,3,6-10H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane?
1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane has a molecular weight of 317.66 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 107079656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).