(3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine

C11H15N3 — CID 134322095

IUPAC(3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine
SMILESCN(C)/C1=c2\cc[nH]\c2=N\C=CCC1
InChIInChI=1S/C11H15N3/c1-14(2)10-5-3-4-7-12-11-9(10)6-8-13-11/h4,6-8H,3,5H2,1-2H3,(H,12,13)/b7-4?,10-9+
InChIKeyLYAOPFNNSHJOTL-GQWMJOKQSA-N
MW189.26 g/mol
LogP0.61
Rot. Bonds1

About (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine

(3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine (PubChem CID 134322095) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine.

Molecular Properties

Compound Name(3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine
PubChem CID134322095
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name(3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine
SMILESCN(C)/C1=c2\cc[nH]\c2=N\C=CCC1
InChIInChI=1S/C11H15N3/c1-14(2)10-5-3-4-7-12-11-9(10)6-8-13-11/h4,6-8H,3,5H2,1-2H3,(H,12,13)/b7-4?,10-9+
InChIKeyLYAOPFNNSHJOTL-GQWMJOKQSA-N
XLogP0.61
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine?
The IUPAC name of (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine (CID 134322095) is (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine.
What is the SMILES notation for (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine?
The canonical SMILES for (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine is CN(C)/C1=c2\cc[nH]\c2=N\C=CCC1.
What is the InChIKey of (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine?
The InChIKey is LYAOPFNNSHJOTL-GQWMJOKQSA-N. The full InChI is InChI=1S/C11H15N3/c1-14(2)10-5-3-4-7-12-11-9(10)6-8-13-11/h4,6-8H,3,5H2,1-2H3,(H,12,13)/b7-4?,10-9+.
What are the key properties of (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine?
(3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine has a molecular weight of 189.26 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE)-N,N-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-amine is sourced from PubChem (CID 134322095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).