3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine

C18H20BrN — CID 107084024

IUPAC3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(N2CCc3ccccc3CC2)ccc1CBr
InChIInChI=1S/C18H20BrN/c1-14-12-18(7-6-17(14)13-19)20-10-8-15-4-2-3-5-16(15)9-11-20/h2-7,12H,8-11,13H2,1H3
InChIKeyUMBZJGBYUQDULV-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.50
Rot. Bonds2

About 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine

3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 107084024) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID107084024
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(N2CCc3ccccc3CC2)ccc1CBr
InChIInChI=1S/C18H20BrN/c1-14-12-18(7-6-17(14)13-19)20-10-8-15-4-2-3-5-16(15)9-11-20/h2-7,12H,8-11,13H2,1H3
InChIKeyUMBZJGBYUQDULV-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine
CID 107083907
1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080833
[2-methyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanol
CID 63152797
3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084019
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258
4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane
CID 107082966
3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 114056963
N-[[4-(2,3-dihydroindol-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62135686
[4-(azepan-1-yl)-2-methylphenyl]methanol
CID 62136548
1-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)phenyl]propan-2-amine
CID 103503923
2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid
CID 107282122
4-(4-ethyl-3-methylphenyl)morpholine
CID 71052308

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 107084024) is 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine is Cc1cc(N2CCc3ccccc3CC2)ccc1CBr.
What is the InChIKey of 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is UMBZJGBYUQDULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-14-12-18(7-6-17(14)13-19)20-10-8-15-4-2-3-5-16(15)9-11-20/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 330.27 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 107084024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).