2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one

C13H17N3O — CID 84794618

IUPAC2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCN1CC2CC1C(=O)N2c1ccc(CN)cc1
InChIInChI=1S/C13H17N3O/c1-15-8-11-6-12(15)13(17)16(11)10-4-2-9(7-14)3-5-10/h2-5,11-12H,6-8,14H2,1H3
InChIKeySWZFYRPBEZHKFN-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.56
Rot. Bonds2

About 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one

2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 84794618) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID84794618
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCN1CC2CC1C(=O)N2c1ccc(CN)cc1
InChIInChI=1S/C13H17N3O/c1-15-8-11-6-12(15)13(17)16(11)10-4-2-9(7-14)3-5-10/h2-5,11-12H,6-8,14H2,1H3
InChIKeySWZFYRPBEZHKFN-UHFFFAOYSA-N
XLogP0.56
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]methanamine
CID 84794838
3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835328
[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]methanamine
CID 55031754
1-[8-[4-(aminomethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 155770127
[4-(1-methylazetidin-3-yl)phenyl]methanamine
CID 83827683
(1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 56858080
(5R)-3-[4-(aminomethyl)phenyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 124585523
[4-(3-methylpiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 75485261
[4-(2,3-dihydropyrrol-1-yl)phenyl]methanamine
CID 145189917
[4-(3-methyl-2H-imidazol-1-yl)phenyl]methanamine
CID 71122963
[4-[(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]phenyl]methanamine
CID 117050624
[4-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]phenyl]methanamine
CID 43105697

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 84794618) is 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one is CN1CC2CC1C(=O)N2c1ccc(CN)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is SWZFYRPBEZHKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-15-8-11-6-12(15)13(17)16(11)10-4-2-9(7-14)3-5-10/h2-5,11-12H,6-8,14H2,1H3.
What are the key properties of 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 231.30 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 84794618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).