2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine

C13H25N — CID 176747850

IUPAC2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CC=CCCC1C(C)(C)C
InChIInChI=1S/C13H25N/c1-11(2)14-10-8-6-7-9-12(14)13(3,4)5/h6,8,11-12H,7,9-10H2,1-5H3
InChIKeyKAGAJBVVNWORTN-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.46
Rot. Bonds1

About 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine

2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine (PubChem CID 176747850) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
PubChem CID176747850
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CC=CCCC1C(C)(C)C
InChIInChI=1S/C13H25N/c1-11(2)14-10-8-6-7-9-12(14)13(3,4)5/h6,8,11-12H,7,9-10H2,1-5H3
InChIKeyKAGAJBVVNWORTN-UHFFFAOYSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-en-1-yl)-1,2,3,6-tetrahydropyridinium
CID 7126531
2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium
CID 17386630
(E)-N,N-dibutyl-5,5,7,7-tetramethyloct-2-en-1-amine
CID 11011888
(E)-N-butyl-5,5,7,7-tetramethyl-N-[(E)-5,5,7,7-tetramethyloct-2-enyl]oct-2-en-1-amine
CID 19839202
1,5-Di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 21025350
1,4-Ditert-butyl-6,6-dimethyl-2,5-dihydropyridine
CID 22961048
1,4-ditert-butyl-2-methyl-3,6-dihydro-2H-pyridine
CID 22961054
6-cyclohept-4-en-1-yl-1-methyl-3,6-dihydro-2H-pyridine
CID 23209982
1-Di-n-butylamino-5,5,7,7-tetramethyl-2-octene
CID 53838469
N-butyl-5,5,7,7-tetramethyl-N-(5,5,7,7-tetramethyloct-2-enyl)oct-2-en-1-amine
CID 54537679
2-Tert-butyl-1-methyl-2,5-dihydropyrrole
CID 57595352
(6Z)-1,2,3-trimethyl-3,4,5,8-tetrahydro-2H-azocine
CID 58293704

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine (CID 176747850) is 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine is CC(C)N1CC=CCCC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The InChIKey is KAGAJBVVNWORTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-11(2)14-10-8-6-7-9-12(14)13(3,4)5/h6,8,11-12H,7,9-10H2,1-5H3.
What are the key properties of 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine has a molecular weight of 195.35 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 176747850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).