(1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane

C17H34N2 — CID 134335584

IUPAC(1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)CCCCN1C[C@@H]2C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C17H34N2/c1-16(2,3)9-7-8-10-18-12-15-11-14(18)13-19(15)17(4,5)6/h14-15H,7-13H2,1-6H3/t14-,15-/m0/s1
InChIKeyHHZNWSKUYRGGKX-GJZGRUSLSA-N
MW266.47 g/mol
LogP3.76
Rot. Bonds4

About (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 134335584) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID134335584
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name(1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)CCCCN1C[C@@H]2C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C17H34N2/c1-16(2,3)9-7-8-10-18-12-15-11-14(18)13-19(15)17(4,5)6/h14-15H,7-13H2,1-6H3/t14-,15-/m0/s1
InChIKeyHHZNWSKUYRGGKX-GJZGRUSLSA-N
XLogP3.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane (CID 134335584) is (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)CCCCN1C[C@@H]2C[C@H]1CN2C(C)(C)C.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is HHZNWSKUYRGGKX-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H34N2/c1-16(2,3)9-7-8-10-18-12-15-11-14(18)13-19(15)17(4,5)6/h14-15H,7-13H2,1-6H3/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 266.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 134335584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).