2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine

C16H26N2 — CID 142101442

IUPAC2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine
SMILESCC1=CC(C)(C)C=C2CCC(C(C)(C)C)N=C2N1
InChIInChI=1S/C16H26N2/c1-11-9-16(5,6)10-12-7-8-13(15(2,3)4)18-14(12)17-11/h9-10,13H,7-8H2,1-6H3,(H,17,18)
InChIKeyWOWNWQDZPDSTJB-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.05
Rot. Bonds

About 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine

2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine (PubChem CID 142101442) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine.

Molecular Properties

Compound Name2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine
PubChem CID142101442
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine
SMILESCC1=CC(C)(C)C=C2CCC(C(C)(C)C)N=C2N1
InChIInChI=1S/C16H26N2/c1-11-9-16(5,6)10-12-7-8-13(15(2,3)4)18-14(12)17-11/h9-10,13H,7-8H2,1-6H3,(H,17,18)
InChIKeyWOWNWQDZPDSTJB-UHFFFAOYSA-N
XLogP4.05
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)-N-(5-ethenyl-6-methylcyclohexa-1,5-dien-1-yl)-3-methyl-2-methylidenebut-3-enimidamide
CID 137514772
ethane;3-(3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepin-8-yl)propan-1-amine
CID 143997703
(Z)-N'-(2,2-dimethylcyclobutyl)-2-methyl-N-[(7Z)-nona-1,7-dien-2-yl]but-2-enimidamide
CID 154937341
2-tert-butyl-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine
CID 163923701
(7E)-N-but-1-en-2-yl-7-ethylidene-3,4,5,6-tetrahydro-2H-azocin-8-amine
CID 164103271
7-Ethyl-5-methyl-2,5-dipropyl-1,4-dihydro-1,3-diazepine
CID 164856300
(6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene
CID 174085478
2-cyclohepta-1,3,4,6-tetraen-1-yl-4-[(4Z)-cycloocta-1,2,4-trien-1-yl]-6-methyl-1,4-dihydropyrimidine
CID 176536757

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine?
The IUPAC name of 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine (CID 142101442) is 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine.
What is the SMILES notation for 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine?
The canonical SMILES for 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine is CC1=CC(C)(C)C=C2CCC(C(C)(C)C)N=C2N1.
What is the InChIKey of 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine?
The InChIKey is WOWNWQDZPDSTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-11-9-16(5,6)10-12-7-8-13(15(2,3)4)18-14(12)17-11/h9-10,13H,7-8H2,1-6H3,(H,17,18).
What are the key properties of 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine?
2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine has a molecular weight of 246.40 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,6,8-trimethyl-2,3,4,9-tetrahydropyrido[2,3-b]azepine is sourced from PubChem (CID 142101442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).