[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine

C12H17N3 — CID 84777501

IUPAC[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
SMILESNCc1cccc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C12H17N3/c13-6-9-2-1-3-12(4-9)15-7-10-5-11(8-15)14-10/h1-4,10-11,14H,5-8,13H2
InChIKeyJNHVZPOADNZJPK-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.70
Rot. Bonds2

About [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine

[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine (PubChem CID 84777501) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
PubChem CID84777501
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
SMILESNCc1cccc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C12H17N3/c13-6-9-2-1-3-12(4-9)15-7-10-5-11(8-15)14-10/h1-4,10-11,14H,5-8,13H2
InChIKeyJNHVZPOADNZJPK-UHFFFAOYSA-N
XLogP0.70
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84670926
1-[3-(aminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106667658
[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777953
3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane
CID 84770848
(3-piperazin-1-ylphenyl)methanamine
CID 83775094
[4-[3-(aminomethyl)phenyl]-6-methylmorpholin-2-yl]methanol
CID 102932040
[3-(3-fluoropiperidin-1-yl)phenyl]methanamine
CID 115025964
3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777497
2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine
CID 84794845
1-[1-[3-(aminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106835397
[3-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 82514499
[3-(3-methyl-2,3-dihydropyrrol-1-yl)phenyl]methanamine
CID 163959689

Frequently Asked Questions

What is the IUPAC name of [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine?
The IUPAC name of [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine (CID 84777501) is [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine.
What is the SMILES notation for [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine?
The canonical SMILES for [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine is NCc1cccc(N2CC3CC(C2)N3)c1.
What is the InChIKey of [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine?
The InChIKey is JNHVZPOADNZJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c13-6-9-2-1-3-12(4-9)15-7-10-5-11(8-15)14-10/h1-4,10-11,14H,5-8,13H2.
What are the key properties of [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine?
[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine has a molecular weight of 203.29 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine is sourced from PubChem (CID 84777501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).