4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline

C13H18N2O — CID 63678131

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline
SMILESCOc1cc(N2CC3CCC2C3)ccc1N
InChIInChI=1S/C13H18N2O/c1-16-13-7-11(4-5-12(13)14)15-8-9-2-3-10(15)6-9/h4-5,7,9-10H,2-3,6,8,14H2,1H3
InChIKeyKVYZOXKWOZQKGK-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.27
Rot. Bonds2

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline

4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline (PubChem CID 63678131) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline
PubChem CID63678131
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline
SMILESCOc1cc(N2CC3CCC2C3)ccc1N
InChIInChI=1S/C13H18N2O/c1-16-13-7-11(4-5-12(13)14)15-8-9-2-3-10(15)6-9/h4-5,7,9-10H,2-3,6,8,14H2,1H3
InChIKeyKVYZOXKWOZQKGK-UHFFFAOYSA-N
XLogP2.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(8-azabicyclo[3.2.1]octan-8-yl)-2-methoxyaniline
CID 89065676
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
CID 103530677
(1S)-1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]ethanamine
CID 63368563
2-methoxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 55231767
[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]methanamine
CID 55031754
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510
2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline
CID 171062930
1-(4-amino-3-methoxyphenyl)-4-methylpiperidin-3-ol
CID 102955530
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline
CID 57416151
2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline
CID 59291126
4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
CID 58608385

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline (CID 63678131) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline is COc1cc(N2CC3CCC2C3)ccc1N.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline?
The InChIKey is KVYZOXKWOZQKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-16-13-7-11(4-5-12(13)14)15-8-9-2-3-10(15)6-9/h4-5,7,9-10H,2-3,6,8,14H2,1H3.
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline?
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline has a molecular weight of 218.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline is sourced from PubChem (CID 63678131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).