N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine

C9H12N2 — CID 118946187

IUPACN,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine
SMILESCN(C)C1=CC2C=C(C=N1)C2
InChIInChI=1S/C9H12N2/c1-11(2)9-5-7-3-8(4-7)6-10-9/h3,5-7H,4H2,1-2H3
InChIKeyNCSSVJACAVNRFQ-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.42
Rot. Bonds1

About N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine

N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine (PubChem CID 118946187) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine
PubChem CID118946187
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC NameN,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine
SMILESCN(C)C1=CC2C=C(C=N1)C2
InChIInChI=1S/C9H12N2/c1-11(2)9-5-7-3-8(4-7)6-10-9/h3,5-7H,4H2,1-2H3
InChIKeyNCSSVJACAVNRFQ-UHFFFAOYSA-N
XLogP1.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine?
The IUPAC name of N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine (CID 118946187) is N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine.
What is the SMILES notation for N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine?
The canonical SMILES for N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine is CN(C)C1=CC2C=C(C=N1)C2.
What is the InChIKey of N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine?
The InChIKey is NCSSVJACAVNRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-11(2)9-5-7-3-8(4-7)6-10-9/h3,5-7H,4H2,1-2H3.
What are the key properties of N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine?
N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine has a molecular weight of 148.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-azabicyclo[4.1.1]octa-1(7),2,4-trien-4-amine is sourced from PubChem (CID 118946187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).