2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine

C14H21N3 — CID 84794845

IUPAC2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine
SMILESCN1C2CC1CN(c1cccc(CCN)c1)C2
InChIInChI=1S/C14H21N3/c1-16-13-8-14(16)10-17(9-13)12-4-2-3-11(7-12)5-6-15/h2-4,7,13-14H,5-6,8-10,15H2,1H3
InChIKeySCVCFYYHUJCRBR-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.08
Rot. Bonds3

About 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine

2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine (PubChem CID 84794845) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine
PubChem CID84794845
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine
SMILESCN1C2CC1CN(c1cccc(CCN)c1)C2
InChIInChI=1S/C14H21N3/c1-16-13-8-14(16)10-17(9-13)12-4-2-3-11(7-12)5-6-15/h2-4,7,13-14H,5-6,8-10,15H2,1H3
InChIKeySCVCFYYHUJCRBR-UHFFFAOYSA-N
XLogP1.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795415
1-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793807
[3-(3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84670926
3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)phenyl]propan-1-amine
CID 69425044
1-[3-(aminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106667658
[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777501
[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777953
2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794619
2-[3-(5-cyclopropylpyrazol-1-yl)phenyl]ethanamine
CID 84691343
[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]methanamine
CID 84794838
8-methyl-3-(3-propan-2-ylphenyl)-3,8-diazabicyclo[3.2.1]octane
CID 169288841
3-[3-(azepan-1-yl)phenyl]propan-1-amine
CID 28806993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine?
The IUPAC name of 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine (CID 84794845) is 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine?
The canonical SMILES for 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine is CN1C2CC1CN(c1cccc(CCN)c1)C2.
What is the InChIKey of 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine?
The InChIKey is SCVCFYYHUJCRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-16-13-8-14(16)10-17(9-13)12-4-2-3-11(7-12)5-6-15/h2-4,7,13-14H,5-6,8-10,15H2,1H3.
What are the key properties of 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine?
2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine has a molecular weight of 231.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine is sourced from PubChem (CID 84794845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).