(9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine

C14H19IN2 — CID 163575422

IUPAC(9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine
SMILESNCC1CCN2CCc3cc(I)ccc3C2C1
InChIInChI=1S/C14H19IN2/c15-12-1-2-13-11(8-12)4-6-17-5-3-10(9-16)7-14(13)17/h1-2,8,10,14H,3-7,9,16H2
InChIKeyGDAQSCWASWOFGW-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.56
Rot. Bonds1

About (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine

(9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine (PubChem CID 163575422) has the molecular formula C14H19IN2 and a molecular weight of 342.22 g/mol. Its IUPAC name is (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine.

Molecular Properties

Compound Name(9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine
PubChem CID163575422
Molecular FormulaC14H19IN2
Molecular Weight342.22 g/mol
Exact Mass342.06
IUPAC Name(9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine
SMILESNCC1CCN2CCc3cc(I)ccc3C2C1
InChIInChI=1S/C14H19IN2/c15-12-1-2-13-11(8-12)4-6-17-5-3-10(9-16)7-14(13)17/h1-2,8,10,14H,3-7,9,16H2
InChIKeyGDAQSCWASWOFGW-UHFFFAOYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine?
The IUPAC name of (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine (CID 163575422) is (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine.
What is the SMILES notation for (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine?
The canonical SMILES for (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine is NCC1CCN2CCc3cc(I)ccc3C2C1.
What is the InChIKey of (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine?
The InChIKey is GDAQSCWASWOFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2/c15-12-1-2-13-11(8-12)4-6-17-5-3-10(9-16)7-14(13)17/h1-2,8,10,14H,3-7,9,16H2.
What are the key properties of (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine?
(9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine has a molecular weight of 342.22 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-iodo-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methanamine is sourced from PubChem (CID 163575422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).