7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

C18H20BrNO — CID 91591578

IUPAC7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2cc(Br)c(OCc3ccccc3)cc2CC1
InChIInChI=1S/C18H20BrNO/c1-20-9-7-15-11-17(19)18(12-16(15)8-10-20)21-13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyLBEHUDHUOAOIAB-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.06
Rot. Bonds3

About 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 91591578) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID91591578
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2cc(Br)c(OCc3ccccc3)cc2CC1
InChIInChI=1S/C18H20BrNO/c1-20-9-7-15-11-17(19)18(12-16(15)8-10-20)21-13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyLBEHUDHUOAOIAB-UHFFFAOYSA-N
XLogP4.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
1-(4-bromo-2-methyl-6-phenylmethoxyphenyl)-4-methylpiperazine
CID 150465716
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
1-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 134498468
1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 172648016
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
CID 159783229
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625
1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine
CID 170863402

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 91591578) is 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is CN1CCc2cc(Br)c(OCc3ccccc3)cc2CC1.
What is the InChIKey of 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is LBEHUDHUOAOIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-20-9-7-15-11-17(19)18(12-16(15)8-10-20)21-13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 346.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 91591578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).