9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C13H20N2O — CID 115032249

IUPAC9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cccc2c1N(C(C)C)CCNC2
InChIInChI=1S/C13H20N2O/c1-10(2)15-8-7-14-9-11-5-4-6-12(16-3)13(11)15/h4-6,10,14H,7-9H2,1-3H3
InChIKeyWRXIFLULMKNMMH-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.01
Rot. Bonds2

About 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 115032249) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID115032249
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cccc2c1N(C(C)C)CCNC2
InChIInChI=1S/C13H20N2O/c1-10(2)15-8-7-14-9-11-5-4-6-12(16-3)13(11)15/h4-6,10,14H,7-9H2,1-3H3
InChIKeyWRXIFLULMKNMMH-UHFFFAOYSA-N
XLogP2.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 115032249) is 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is COc1cccc2c1N(C(C)C)CCNC2.
What is the InChIKey of 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is WRXIFLULMKNMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10(2)15-8-7-14-9-11-5-4-6-12(16-3)13(11)15/h4-6,10,14H,7-9H2,1-3H3.
What are the key properties of 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 220.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 115032249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).