1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H20N2 — CID 63101061

IUPAC1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc(CCN2CCNCc3ccccc32)cc1
InChIInChI=1S/C17H20N2/c1-2-6-15(7-3-1)10-12-19-13-11-18-14-16-8-4-5-9-17(16)19/h1-9,18H,10-14H2
InChIKeyOMNNCLUFRZGOJX-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.84
Rot. Bonds3

About 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63101061) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63101061
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc(CCN2CCNCc3ccccc32)cc1
InChIInChI=1S/C17H20N2/c1-2-6-15(7-3-1)10-12-19-13-11-18-14-16-8-4-5-9-17(16)19/h1-9,18H,10-14H2
InChIKeyOMNNCLUFRZGOJX-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63101061) is 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is c1ccc(CCN2CCNCc3ccccc32)cc1.
What is the InChIKey of 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is OMNNCLUFRZGOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-2-6-15(7-3-1)10-12-19-13-11-18-14-16-8-4-5-9-17(16)19/h1-9,18H,10-14H2.
What are the key properties of 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 252.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63101061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).