2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene

C16H27N — CID 57087163

IUPAC2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene
SMILESCC1/C=N/C(C(C)(C)C)CC=CCCC=CC1
InChIInChI=1S/C16H27N/c1-14-11-9-7-5-6-8-10-12-15(17-13-14)16(2,3)4/h7-10,13-15H,5-6,11-12H2,1-4H3/b9-7?,10-8?,17-13+
InChIKeyGEFVPDFSQMKNLQ-HODJDVOPSA-N
MW233.40 g/mol
LogP4.79
Rot. Bonds

About 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene

2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene (PubChem CID 57087163) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene
PubChem CID57087163
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene
SMILESCC1/C=N/C(C(C)(C)C)CC=CCCC=CC1
InChIInChI=1S/C16H27N/c1-14-11-9-7-5-6-8-10-12-15(17-13-14)16(2,3)4/h7-10,13-15H,5-6,11-12H2,1-4H3/b9-7?,10-8?,17-13+
InChIKeyGEFVPDFSQMKNLQ-HODJDVOPSA-N
XLogP4.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.79
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

Azacyclododeca-1,5,9-triene, 3,3-dimethyl-12-(1-methylethyl)-
CID 5367662
5,10-Undecadien-3-amine, 2-methyl-N-(2-methyl-2-propenylidene)-
CID 5371390
3,3-Dimethyl-12-isopropyl-1-aza-1,5,9-cyclododecatriene
CID 557512
(4E,8E)-11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene
CID 6536914
(4Z,8Z)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene
CID 20405351
(4Z,8Z)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
CID 20436107
(4Z,8Z)-11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene
CID 20436116
(4Z,8Z)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene
CID 20436120
(4Z,8Z)-2,2,11,11-tetramethyl-1-azacyclododeca-4,8,12-triene
CID 20436152
(4Z,8Z)-2,2,11-trimethyl-1-azacyclododeca-4,8,12-triene
CID 20436153
(4Z,8Z)-2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene
CID 20537987
(4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene
CID 22811539

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene (CID 57087163) is 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene is CC1/C=N/C(C(C)(C)C)CC=CCCC=CC1.
What is the InChIKey of 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene?
The InChIKey is GEFVPDFSQMKNLQ-HODJDVOPSA-N. The full InChI is InChI=1S/C16H27N/c1-14-11-9-7-5-6-8-10-12-15(17-13-14)16(2,3)4/h7-10,13-15H,5-6,11-12H2,1-4H3/b9-7?,10-8?,17-13+.
What are the key properties of 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene?
2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene has a molecular weight of 233.40 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-11-methyl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 57087163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).