4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane

C14H20BrNO — CID 107082966

IUPAC4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane
SMILESCc1cc(N2CCCOC(C)C2)ccc1CBr
InChIInChI=1S/C14H20BrNO/c1-11-8-14(5-4-13(11)9-15)16-6-3-7-17-12(2)10-16/h4-5,8,12H,3,6-7,9-10H2,1-2H3
InChIKeyRXARRUIENITZSI-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.51
Rot. Bonds2

About 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane

4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane (PubChem CID 107082966) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane
PubChem CID107082966
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane
SMILESCc1cc(N2CCCOC(C)C2)ccc1CBr
InChIInChI=1S/C14H20BrNO/c1-11-8-14(5-4-13(11)9-15)16-6-3-7-17-12(2)10-16/h4-5,8,12H,3,6-7,9-10H2,1-2H3
InChIKeyRXARRUIENITZSI-UHFFFAOYSA-N
XLogP3.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methyl-4-(2-methylmorpholin-4-yl)phenyl]butan-2-amine
CID 63787083
[4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 62988072
4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine
CID 107083907
[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine
CID 62987895
1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080833
N-methyl-1-[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973065
[2-fluoro-4-(2-methylmorpholin-4-yl)phenyl]methanamine
CID 115366639
3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084024
N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63070733
N-[[4-(2-ethylmorpholin-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62135020
[6-methyl-2-(2-methyl-1,4-oxazepan-4-yl)-3-pyridinyl]methanamine
CID 55152369
[4-(azepan-1-yl)-2-methylphenyl]methanol
CID 62136548

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane (CID 107082966) is 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane is Cc1cc(N2CCCOC(C)C2)ccc1CBr.
What is the InChIKey of 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane?
The InChIKey is RXARRUIENITZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11-8-14(5-4-13(11)9-15)16-6-3-7-17-12(2)10-16/h4-5,8,12H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane?
4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane has a molecular weight of 298.22 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 107082966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).