3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane

C12H16N2 — CID 84770848

IUPAC3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1cccc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C12H16N2/c1-9-3-2-4-12(5-9)14-7-10-6-11(8-14)13-10/h2-5,10-11,13H,6-8H2,1H3
InChIKeyWZSKDTZFJGCFLG-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.55
Rot. Bonds1

About 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane

3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 84770848) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID84770848
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1cccc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C12H16N2/c1-9-3-2-4-12(5-9)14-7-10-6-11(8-14)13-10/h2-5,10-11,13H,6-8H2,1H3
InChIKeyWZSKDTZFJGCFLG-UHFFFAOYSA-N
XLogP1.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777501
(4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one
CID 13329277
N-cyclopropyl-5-methyl-1-(3-methylphenyl)piperidin-3-amine
CID 83991728
ethane;1-(3-methylphenyl)pyrrolidin-3-ol
CID 168922938
4-(2-bromophenyl)-1-(3-methylphenyl)piperidine
CID 84608920
4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline
CID 84771248
1-(3-methylphenyl)piperidine;propane
CID 143942273
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108520633
4,4-dimethyl-1-(3-methylphenyl)piperidin-3-ol
CID 117025087
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 119458299
[1-(3-methylphenyl)piperidin-4-yl]methanol
CID 117027926

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane (CID 84770848) is 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane is Cc1cccc(N2CC3CC(C2)N3)c1.
What is the InChIKey of 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is WZSKDTZFJGCFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-9-3-2-4-12(5-9)14-7-10-6-11(8-14)13-10/h2-5,10-11,13H,6-8H2,1H3.
What are the key properties of 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane?
3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 188.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 84770848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).