(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline

C13H18N2 — CID 3063622

IUPAC(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline
SMILESCN1CCC[C@H]2c3cccnc3CC[C@H]21
InChIInChI=1S/C13H18N2/c1-15-9-3-5-11-10-4-2-8-14-12(10)6-7-13(11)15/h2,4,8,11,13H,3,5-7,9H2,1H3/t11-,13+/m0/s1
InChIKeyLVNDFGACOZPSFH-WCQYABFASA-N
MW202.30 g/mol
LogP2.21
Rot. Bonds

About (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline

(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline (PubChem CID 3063622) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline.

Molecular Properties

Compound Name(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline
PubChem CID3063622
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline
SMILESCN1CCC[C@H]2c3cccnc3CC[C@H]21
InChIInChI=1S/C13H18N2/c1-15-9-3-5-11-10-4-2-8-14-12(10)6-7-13(11)15/h2,4,8,11,13H,3,5-7,9H2,1H3/t11-,13+/m0/s1
InChIKeyLVNDFGACOZPSFH-WCQYABFASA-N
XLogP2.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline?
The IUPAC name of (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline (CID 3063622) is (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline.
What is the SMILES notation for (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline?
The canonical SMILES for (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline is CN1CCC[C@H]2c3cccnc3CC[C@H]21.
What is the InChIKey of (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline?
The InChIKey is LVNDFGACOZPSFH-WCQYABFASA-N. The full InChI is InChI=1S/C13H18N2/c1-15-9-3-5-11-10-4-2-8-14-12(10)6-7-13(11)15/h2,4,8,11,13H,3,5-7,9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline?
(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline has a molecular weight of 202.30 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline is sourced from PubChem (CID 3063622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).