(1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane

C16H32N2 — CID 170063176

IUPAC(1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)CCC1C[C@H]2CN(CCC(C)C)C[C@@H]1N2
InChIInChI=1S/C16H32N2/c1-12(2)5-6-14-9-15-10-18(8-7-13(3)4)11-16(14)17-15/h12-17H,5-11H2,1-4H3/t14?,15-,16-/m0/s1
InChIKeyDDZQBIBWXWINNA-YVZMLIKISA-N
MW252.45 g/mol
LogP3.13
Rot. Bonds6

About (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane

(1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170063176) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID170063176
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name(1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)CCC1C[C@H]2CN(CCC(C)C)C[C@@H]1N2
InChIInChI=1S/C16H32N2/c1-12(2)5-6-14-9-15-10-18(8-7-13(3)4)11-16(14)17-15/h12-17H,5-11H2,1-4H3/t14?,15-,16-/m0/s1
InChIKeyDDZQBIBWXWINNA-YVZMLIKISA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1,5-bis(3-methylbutyl)piperazine
CID 156530920
2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 14761806
3-(3-methylbutyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 168740489
1-(3-methylbutyl)-3-methylsulfanylazetidine
CID 59761969
3-tert-butyl-1-(3-methylbutyl)azetidine
CID 164785382
3-cyclopropyl-1-(3-methylbutyl)piperazine
CID 64834609
(3R,5S)-3,5-dimethyl-1-(4-methylpentyl)piperazine
CID 145194084
3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine
CID 114800350
(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 118759759
imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane
CID 166562090
methane;1-(3-methylbutyl)pyrrolidine
CID 143832561
cis-(1S,2R)-1-ethyl-4-methyl-2-(3-methylbutyl)cyclopentane
CID 143682309

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane (CID 170063176) is (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane is CC(C)CCC1C[C@H]2CN(CCC(C)C)C[C@@H]1N2.
What is the InChIKey of (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is DDZQBIBWXWINNA-YVZMLIKISA-N. The full InChI is InChI=1S/C16H32N2/c1-12(2)5-6-14-9-15-10-18(8-7-13(3)4)11-16(14)17-15/h12-17H,5-11H2,1-4H3/t14?,15-,16-/m0/s1.
What are the key properties of (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane?
(1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 252.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,6-bis(3-methylbutyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170063176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).