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

C18H20BrNO — CID 10472780

IUPAC7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2cc(OCc3ccccc3)c(Br)cc21
InChIInChI=1S/C18H20BrNO/c1-13-11-20-8-7-15-9-18(17(19)10-16(13)15)21-12-14-5-3-2-4-6-14/h2-6,9-10,13,20H,7-8,11-12H2,1H3
InChIKeyBNEIDDXVFTVOOR-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.28
Rot. Bonds3

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

7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 10472780) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID10472780
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2cc(OCc3ccccc3)c(Br)cc21
InChIInChI=1S/C18H20BrNO/c1-13-11-20-8-7-15-9-18(17(19)10-16(13)15)21-12-14-5-3-2-4-6-14/h2-6,9-10,13,20H,7-8,11-12H2,1H3
InChIKeyBNEIDDXVFTVOOR-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 10472780) is 7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is CC1CNCCc2cc(OCc3ccccc3)c(Br)cc21.
What is the InChIKey of 7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is BNEIDDXVFTVOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13-11-20-8-7-15-9-18(17(19)10-16(13)15)21-12-14-5-3-2-4-6-14/h2-6,9-10,13,20H,7-8,11-12H2,1H3.
What are the key properties of 7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 346.27 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-8-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 10472780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).