(1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane

C13H26N2 — CID 124746802

IUPAC(1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCCN1C[C@H]2CN[C@H](C)[C@@H](C2)C1
InChIInChI=1S/C13H26N2/c1-3-4-5-6-15-9-12-7-13(10-15)11(2)14-8-12/h11-14H,3-10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyNRFXECJVXVXGFW-UPJWGTAASA-N
MW210.36 g/mol
LogP2.11
Rot. Bonds4

About (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane

(1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 124746802) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID124746802
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name(1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCCN1C[C@H]2CN[C@H](C)[C@@H](C2)C1
InChIInChI=1S/C13H26N2/c1-3-4-5-6-15-9-12-7-13(10-15)11(2)14-8-12/h11-14H,3-10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyNRFXECJVXVXGFW-UPJWGTAASA-N
XLogP2.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-2-methyl-3,7-diazabicyclo[3.3.1]nonane
CID 102547992
(1S,2R,5S)-2-methyl-7-(2-methylpropyl)-3,7-diazabicyclo[3.3.1]nonane
CID 129373109
3,5-dimethyl-1-pentylpiperazine
CID 63862612
(3aS,6aS)-5-pentyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64851796
2,6-dimethyl-4-tritriacontylmorpholine
CID 150123657
2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123306364
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
(3aS,6aS)-5-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64850440
(1R,5S)-8-methyl-3-pentyl-3,8-diazabicyclo[3.2.1]octane
CID 156795020
3-(2-adamantyl)-1-butylpyrrolidine
CID 3012264
4-butyl-1,2,6-trimethylpiperazine
CID 126991132
1-butyl-4-methylimidazolidine
CID 145156152

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane (CID 124746802) is (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane is CCCCCN1C[C@H]2CN[C@H](C)[C@@H](C2)C1.
What is the InChIKey of (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is NRFXECJVXVXGFW-UPJWGTAASA-N. The full InChI is InChI=1S/C13H26N2/c1-3-4-5-6-15-9-12-7-13(10-15)11(2)14-8-12/h11-14H,3-10H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane?
(1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 210.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-methyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 124746802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).