7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C13H19BrN2 — CID 82249511

IUPAC7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(C(C)C)c2ccc(Br)cc2CN1
InChIInChI=1S/C13H19BrN2/c1-9(2)16-8-10(3)15-7-11-6-12(14)4-5-13(11)16/h4-6,9-10,15H,7-8H2,1-3H3
InChIKeyQBVYNUAVEBGPHD-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.16
Rot. Bonds1

About 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82249511) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82249511
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(C(C)C)c2ccc(Br)cc2CN1
InChIInChI=1S/C13H19BrN2/c1-9(2)16-8-10(3)15-7-11-6-12(14)4-5-13(11)16/h4-6,9-10,15H,7-8H2,1-3H3
InChIKeyQBVYNUAVEBGPHD-UHFFFAOYSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82249511) is 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CN(C(C)C)c2ccc(Br)cc2CN1.
What is the InChIKey of 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is QBVYNUAVEBGPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-9(2)16-8-10(3)15-7-11-6-12(14)4-5-13(11)16/h4-6,9-10,15H,7-8H2,1-3H3.
What are the key properties of 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 283.21 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82249511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).