2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine

C13H20N2 — CID 163923701

IUPAC2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine
SMILESCC(C)(C)C1CCC2=CCC=CNC2=N1
InChIInChI=1S/C13H20N2/c1-13(2,3)11-8-7-10-6-4-5-9-14-12(10)15-11/h5-6,9,11H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyRCPYXXILEYUNOH-UHFFFAOYSA-N
MW204.32 g/mol
LogP3.03
Rot. Bonds

About 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine

2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine (PubChem CID 163923701) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine.

Molecular Properties

Compound Name2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine
PubChem CID163923701
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine
SMILESCC(C)(C)C1CCC2=CCC=CNC2=N1
InChIInChI=1S/C13H20N2/c1-13(2,3)11-8-7-10-6-4-5-9-14-12(10)15-11/h5-6,9,11H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyRCPYXXILEYUNOH-UHFFFAOYSA-N
XLogP3.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,7-diazatricyclo[9.4.0.01,6]pentadeca-3,6,9,11-tetraen-8-yl)-N-methylmethanamine
CID 53979737
(5Z)-N-ethenyl-5-(2-methylbutylidene)-3,4-dihydro-2H-pyridin-6-amine
CID 90689208
2-(4-Methylcyclohexen-1-yl)-1,4-dihydropyrimidine
CID 123240186
(3Z)-5-(2-aminoethyl)-3-ethylidene-N-[(Z)-prop-1-enyl]-4H-pyridin-2-amine
CID 126659319
2-Tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine
CID 142101442
6,6-Dimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine
CID 143729093
3-Tert-butyl-7-methyl-1,7-dihydropyrrolo[2,3-b]azepine
CID 156221898
2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine
CID 143824336
N-[(E)-2-aminoethenyl]-N'-[(Z)-hex-2-enyl]cyclohexene-1-carboximidamide
CID 170789921

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine?
The IUPAC name of 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine (CID 163923701) is 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine.
What is the SMILES notation for 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine?
The canonical SMILES for 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine is CC(C)(C)C1CCC2=CCC=CNC2=N1.
What is the InChIKey of 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine?
The InChIKey is RCPYXXILEYUNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-13(2,3)11-8-7-10-6-4-5-9-14-12(10)15-11/h5-6,9,11H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine?
2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine has a molecular weight of 204.32 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine is sourced from PubChem (CID 163923701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).