(3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine

C12H18N2 — CID 138981432

IUPAC(3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESCc1cccc2c1NC[C@@H](C)CN2C
InChIInChI=1S/C12H18N2/c1-9-7-13-12-10(2)5-4-6-11(12)14(3)8-9/h4-6,9,13H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyQAAFNDQRBSNXFA-SECBINFHSA-N
MW190.29 g/mol
LogP2.49
Rot. Bonds

About (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine

(3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 138981432) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name(3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID138981432
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name(3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESCc1cccc2c1NC[C@@H](C)CN2C
InChIInChI=1S/C12H18N2/c1-9-7-13-12-10(2)5-4-6-11(12)14(3)8-9/h4-6,9,13H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyQAAFNDQRBSNXFA-SECBINFHSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine (CID 138981432) is (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine is Cc1cccc2c1NC[C@@H](C)CN2C.
What is the InChIKey of (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is QAAFNDQRBSNXFA-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2/c1-9-7-13-12-10(2)5-4-6-11(12)14(3)8-9/h4-6,9,13H,7-8H2,1-3H3/t9-/m1/s1.
What are the key properties of (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine?
(3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 190.29 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 138981432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).