1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C14H22N2 — CID 115031038

IUPAC1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc2c1CNCCN2C(C)(C)C
InChIInChI=1S/C14H22N2/c1-11-6-5-7-13-12(11)10-15-8-9-16(13)14(2,3)4/h5-7,15H,8-10H2,1-4H3
InChIKeyYYOKTUUEANRNSW-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.70
Rot. Bonds

About 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 115031038) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID115031038
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc2c1CNCCN2C(C)(C)C
InChIInChI=1S/C14H22N2/c1-11-6-5-7-13-12(11)10-15-8-9-16(13)14(2,3)4/h5-7,15H,8-10H2,1-4H3
InChIKeyYYOKTUUEANRNSW-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 115031038) is 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1cccc2c1CNCCN2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is YYOKTUUEANRNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-11-6-5-7-13-12(11)10-15-8-9-16(13)14(2,3)4/h5-7,15H,8-10H2,1-4H3.
What are the key properties of 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 218.34 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 115031038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).