1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol

C13H20N2O — CID 115032234

IUPAC1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol
SMILESCC(C)(C)N1CCNCc2c(O)cccc21
InChIInChI=1S/C13H20N2O/c1-13(2,3)15-8-7-14-9-10-11(15)5-4-6-12(10)16/h4-6,14,16H,7-9H2,1-3H3
InChIKeyCJAUMWOSOHVDDI-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.10
Rot. Bonds

About 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol

1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol (PubChem CID 115032234) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol.

Molecular Properties

Compound Name1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol
PubChem CID115032234
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol
SMILESCC(C)(C)N1CCNCc2c(O)cccc21
InChIInChI=1S/C13H20N2O/c1-13(2,3)15-8-7-14-9-10-11(15)5-4-6-12(10)16/h4-6,14,16H,7-9H2,1-3H3
InChIKeyCJAUMWOSOHVDDI-UHFFFAOYSA-N
XLogP2.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-tert-butyl-6-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 115031038
1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol
CID 115015229
1,4-ditert-butyl-2,3-dihydroindole
CID 59448208
1-tert-butylpiperazin-2-one;molecular hydrogen
CID 142393051
2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol
CID 83826793
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
CID 21070954
5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 21029392
5-fluoro-5-methyl-1,2,3,4-tetrahydro-2-benzazepin-9-ol
CID 84720485
2-chloro-6-piperazin-1-ylphenol
CID 131297949
6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene;molecular hydrogen
CID 142978119
2-imidazolidin-1-ylphenol
CID 159561715
13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol
CID 157161281

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol?
The IUPAC name of 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol (CID 115032234) is 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol.
What is the SMILES notation for 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol?
The canonical SMILES for 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol is CC(C)(C)N1CCNCc2c(O)cccc21.
What is the InChIKey of 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol?
The InChIKey is CJAUMWOSOHVDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(2,3)15-8-7-14-9-10-11(15)5-4-6-12(10)16/h4-6,14,16H,7-9H2,1-3H3.
What are the key properties of 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol?
1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol has a molecular weight of 220.32 g/mol, XLogP of 2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol is sourced from PubChem (CID 115032234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).