1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine

C19H32N2 — CID 79910188

IUPAC1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCCC(CC)CN1CC(C)(C)NCc2ccccc21
InChIInChI=1S/C19H32N2/c1-5-7-10-16(6-2)14-21-15-19(3,4)20-13-17-11-8-9-12-18(17)21/h8-9,11-12,16,20H,5-7,10,13-15H2,1-4H3
InChIKeySMLMNHQNLRTZDW-UHFFFAOYSA-N
MW288.48 g/mol
LogP4.59
Rot. Bonds6

About 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine

1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79910188) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79910188
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCCC(CC)CN1CC(C)(C)NCc2ccccc21
InChIInChI=1S/C19H32N2/c1-5-7-10-16(6-2)14-21-15-19(3,4)20-13-17-11-8-9-12-18(17)21/h8-9,11-12,16,20H,5-7,10,13-15H2,1-4H3
InChIKeySMLMNHQNLRTZDW-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine (CID 79910188) is 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine is CCCCC(CC)CN1CC(C)(C)NCc2ccccc21.
What is the InChIKey of 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is SMLMNHQNLRTZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-5-7-10-16(6-2)14-21-15-19(3,4)20-13-17-11-8-9-12-18(17)21/h8-9,11-12,16,20H,5-7,10,13-15H2,1-4H3.
What are the key properties of 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 288.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79910188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).