[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine

C13H18N2O — CID 84786236

IUPAC[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine
SMILESNCc1cccc(CN2CC3CC(C2)O3)c1
InChIInChI=1S/C13H18N2O/c14-6-10-2-1-3-11(4-10)7-15-8-12-5-13(9-15)16-12/h1-4,12-13H,5-9,14H2
InChIKeyCAPCRBKDAJZGGH-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.12
Rot. Bonds3

About [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine

[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine (PubChem CID 84786236) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine
PubChem CID84786236
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine
SMILESNCc1cccc(CN2CC3CC(C2)O3)c1
InChIInChI=1S/C13H18N2O/c14-6-10-2-1-3-11(4-10)7-15-8-12-5-13(9-15)16-12/h1-4,12-13H,5-9,14H2
InChIKeyCAPCRBKDAJZGGH-UHFFFAOYSA-N
XLogP1.12
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777949
[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777953
[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 61224005
N-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]methyl]ethanamine
CID 66371224
[3-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]methanamine
CID 61440746
1-[[3-(aminomethyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114678032
N-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]methyl]propan-1-amine
CID 66370234
[2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]methanamine
CID 107878528
[3-[(3,3-diethylazetidin-1-yl)methyl]phenyl]methanamine
CID 79686889
4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione
CID 66082913
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
3-[(3-methoxyphenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 67380464

Frequently Asked Questions

What is the IUPAC name of [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine?
The IUPAC name of [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine (CID 84786236) is [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine?
The canonical SMILES for [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine is NCc1cccc(CN2CC3CC(C2)O3)c1.
What is the InChIKey of [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine?
The InChIKey is CAPCRBKDAJZGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c14-6-10-2-1-3-11(4-10)7-15-8-12-5-13(9-15)16-12/h1-4,12-13H,5-9,14H2.
What are the key properties of [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine?
[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine has a molecular weight of 218.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 84786236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).