1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H21BrN2 — CID 79908034

IUPAC1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC1CN(Cc2ccc(Br)cc2)c2ccccc2CN1
InChIInChI=1S/C18H21BrN2/c1-2-17-13-21(12-14-7-9-16(19)10-8-14)18-6-4-3-5-15(18)11-20-17/h3-10,17,20H,2,11-13H2,1H3
InChIKeyNQVHWRYKQGDOLB-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.34
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79908034) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79908034
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC1CN(Cc2ccc(Br)cc2)c2ccccc2CN1
InChIInChI=1S/C18H21BrN2/c1-2-17-13-21(12-14-7-9-16(19)10-8-14)18-6-4-3-5-15(18)11-20-17/h3-10,17,20H,2,11-13H2,1H3
InChIKeyNQVHWRYKQGDOLB-UHFFFAOYSA-N
XLogP4.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79908034) is 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCC1CN(Cc2ccc(Br)cc2)c2ccccc2CN1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is NQVHWRYKQGDOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-2-17-13-21(12-14-7-9-16(19)10-8-14)18-6-4-3-5-15(18)11-20-17/h3-10,17,20H,2,11-13H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 345.28 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79908034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).