4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile

C14H18BrN3 — CID 107280736

IUPAC4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile
SMILESCC1CCCN(c2ccc(C#N)c(Br)c2)C1CN
InChIInChI=1S/C14H18BrN3/c1-10-3-2-6-18(14(10)9-17)12-5-4-11(8-16)13(15)7-12/h4-5,7,10,14H,2-3,6,9,17H2,1H3
InChIKeyJMDOEFPKFMACBT-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.88
Rot. Bonds2

About 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile

4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile (PubChem CID 107280736) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile
PubChem CID107280736
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile
SMILESCC1CCCN(c2ccc(C#N)c(Br)c2)C1CN
InChIInChI=1S/C14H18BrN3/c1-10-3-2-6-18(14(10)9-17)12-5-4-11(8-16)13(15)7-12/h4-5,7,10,14H,2-3,6,9,17H2,1H3
InChIKeyJMDOEFPKFMACBT-UHFFFAOYSA-N
XLogP2.88
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537688
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 107276305
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79875877
4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile
CID 107280896
2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 107276822
2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile
CID 114086796
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate
CID 107281357
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 64765757
[1-(3-bromo-5-methyl-2-pyridinyl)-3-methylpiperidin-2-yl]methanamine
CID 105367345
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile?
The IUPAC name of 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile (CID 107280736) is 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile is CC1CCCN(c2ccc(C#N)c(Br)c2)C1CN.
What is the InChIKey of 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile?
The InChIKey is JMDOEFPKFMACBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10-3-2-6-18(14(10)9-17)12-5-4-11(8-16)13(15)7-12/h4-5,7,10,14H,2-3,6,9,17H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile?
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile has a molecular weight of 308.22 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile is sourced from PubChem (CID 107280736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).