4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile

C14H18BrN3O — CID 107280896

IUPAC4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile
SMILESCOC1CCN(c2ccc(C#N)c(Br)c2)C(CN)C1
InChIInChI=1S/C14H18BrN3O/c1-19-13-4-5-18(12(6-13)9-17)11-3-2-10(8-16)14(15)7-11/h2-3,7,12-13H,4-6,9,17H2,1H3
InChIKeyIQNHOCBAXFCSRA-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.26
Rot. Bonds3

About 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile

4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile (PubChem CID 107280896) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile
PubChem CID107280896
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile
SMILESCOC1CCN(c2ccc(C#N)c(Br)c2)C(CN)C1
InChIInChI=1S/C14H18BrN3O/c1-19-13-4-5-18(12(6-13)9-17)11-3-2-10(8-16)14(15)7-11/h2-3,7,12-13H,4-6,9,17H2,1H3
InChIKeyIQNHOCBAXFCSRA-UHFFFAOYSA-N
XLogP2.26
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile
CID 112622871
[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 115963898
4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile
CID 103442451
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile
CID 107280736
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 107276305
methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate
CID 107281357
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-6-fluorobenzonitrile
CID 112622861
[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 116739598
[1-(5-bromo-3-methyl-2-pyridinyl)-4-methoxypiperidin-2-yl]methanamine
CID 112622897
[4-methoxy-1-(6-methoxypyrimidin-4-yl)piperidin-2-yl]methanamine
CID 112622803
(4-methoxy-1-pyridin-2-ylpiperidin-2-yl)methanamine
CID 112622846
2-bromo-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 107276480

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile?
The IUPAC name of 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile (CID 107280896) is 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile is COC1CCN(c2ccc(C#N)c(Br)c2)C(CN)C1.
What is the InChIKey of 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile?
The InChIKey is IQNHOCBAXFCSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-19-13-4-5-18(12(6-13)9-17)11-3-2-10(8-16)14(15)7-11/h2-3,7,12-13H,4-6,9,17H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile?
4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile has a molecular weight of 324.22 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile is sourced from PubChem (CID 107280896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).