(11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine

C13H18N2 — CID 54082330

IUPAC(11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine
SMILESN[C@H]1c2ccccc2CN2CCCC[C@@H]12
InChIInChI=1S/C13H18N2/c14-13-11-6-2-1-5-10(11)9-15-8-4-3-7-12(13)15/h1-2,5-6,12-13H,3-4,7-9,14H2/t12-,13-/m0/s1
InChIKeyMNZDRSNXKGBWHJ-STQMWFEESA-N
MW202.30 g/mol
LogP2.05
Rot. Bonds

About (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine

(11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine (PubChem CID 54082330) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine.

Molecular Properties

Compound Name(11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine
PubChem CID54082330
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine
SMILESN[C@H]1c2ccccc2CN2CCCC[C@@H]12
InChIInChI=1S/C13H18N2/c14-13-11-6-2-1-5-10(11)9-15-8-4-3-7-12(13)15/h1-2,5-6,12-13H,3-4,7-9,14H2/t12-,13-/m0/s1
InChIKeyMNZDRSNXKGBWHJ-STQMWFEESA-N
XLogP2.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine?
The IUPAC name of (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine (CID 54082330) is (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine.
What is the SMILES notation for (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine?
The canonical SMILES for (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine is N[C@H]1c2ccccc2CN2CCCC[C@@H]12.
What is the InChIKey of (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine?
The InChIKey is MNZDRSNXKGBWHJ-STQMWFEESA-N. The full InChI is InChI=1S/C13H18N2/c14-13-11-6-2-1-5-10(11)9-15-8-4-3-7-12(13)15/h1-2,5-6,12-13H,3-4,7-9,14H2/t12-,13-/m0/s1.
What are the key properties of (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine?
(11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine has a molecular weight of 202.30 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine is sourced from PubChem (CID 54082330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).