1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H19ClN2 — CID 82250019

IUPAC1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc2c1N(Cc1ccc(Cl)cc1)CCNC2
InChIInChI=1S/C17H19ClN2/c1-13-3-2-4-15-11-19-9-10-20(17(13)15)12-14-5-7-16(18)8-6-14/h2-8,19H,9-12H2,1H3
InChIKeyBNCAADLIBZTXTM-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.76
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82250019) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82250019
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc2c1N(Cc1ccc(Cl)cc1)CCNC2
InChIInChI=1S/C17H19ClN2/c1-13-3-2-4-15-11-19-9-10-20(17(13)15)12-14-5-7-16(18)8-6-14/h2-8,19H,9-12H2,1H3
InChIKeyBNCAADLIBZTXTM-UHFFFAOYSA-N
XLogP3.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82250019) is 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1cccc2c1N(Cc1ccc(Cl)cc1)CCNC2.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is BNCAADLIBZTXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2/c1-13-3-2-4-15-11-19-9-10-20(17(13)15)12-14-5-7-16(18)8-6-14/h2-8,19H,9-12H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 286.81 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82250019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).