7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine

C14H20BrNO — CID 10379910

IUPAC7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1Br)C(C(C)C)CNCC2
InChIInChI=1S/C14H20BrNO/c1-9(2)12-8-16-5-4-10-6-14(17-3)13(15)7-11(10)12/h6-7,9,12,16H,4-5,8H2,1-3H3
InChIKeyIHRBUEKNYVJQIC-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.34
Rot. Bonds2

About 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 10379910) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID10379910
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1Br)C(C(C)C)CNCC2
InChIInChI=1S/C14H20BrNO/c1-9(2)12-8-16-5-4-10-6-14(17-3)13(15)7-11(10)12/h6-7,9,12,16H,4-5,8H2,1-3H3
InChIKeyIHRBUEKNYVJQIC-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 10379910) is 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1cc2c(cc1Br)C(C(C)C)CNCC2.
What is the InChIKey of 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is IHRBUEKNYVJQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-9(2)12-8-16-5-4-10-6-14(17-3)13(15)7-11(10)12/h6-7,9,12,16H,4-5,8H2,1-3H3.
What are the key properties of 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 298.22 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-methoxy-5-propan-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 10379910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).