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

C18H20BrN — CID 107084019

IUPAC3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(CBr)ccc1N1CCc2ccccc2CC1
InChIInChI=1S/C18H20BrN/c1-14-12-15(13-19)6-7-18(14)20-10-8-16-4-2-3-5-17(16)9-11-20/h2-7,12H,8-11,13H2,1H3
InChIKeyRVCXFOHGMUEFRK-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.50
Rot. Bonds2

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

3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 107084019) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID107084019
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(CBr)ccc1N1CCc2ccccc2CC1
InChIInChI=1S/C18H20BrN/c1-14-12-15(13-19)6-7-18(14)20-10-8-16-4-2-3-5-17(16)9-11-20/h2-7,12H,8-11,13H2,1H3
InChIKeyRVCXFOHGMUEFRK-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(bromomethyl)-2-methylphenyl]-4,4-dimethylpiperidine
CID 107082938
1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
CID 107083157
1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080827
3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084024
3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 81151554
1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine
CID 107084059
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
1-[4-(bromomethyl)-2-methylphenyl]-2,4-dimethylpiperidine
CID 107082784
1-[4-(chloromethyl)-2-methylphenyl]azocane
CID 63539921
5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline
CID 103590451
N-[[4-(2,3-dihydroindol-1-yl)-3-methylphenyl]methyl]ethanamine
CID 62121004
3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 80628870

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 107084019) is 3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine is Cc1cc(CBr)ccc1N1CCc2ccccc2CC1.
What is the InChIKey of 3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is RVCXFOHGMUEFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-14-12-15(13-19)6-7-18(14)20-10-8-16-4-2-3-5-17(16)9-11-20/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-[4-(bromomethyl)-2-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)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 107084019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).