2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile

C14H18BrN3 — CID 114905514

IUPAC2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
SMILESCC(N)C1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H18BrN3/c1-10(17)11-4-6-18(7-5-11)14-8-13(15)3-2-12(14)9-16/h2-3,8,10-11H,4-7,17H2,1H3
InChIKeyDSNGZBPEKWFSAN-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.88
Rot. Bonds2

About 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile

2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile (PubChem CID 114905514) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
PubChem CID114905514
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
SMILESCC(N)C1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H18BrN3/c1-10(17)11-4-6-18(7-5-11)14-8-13(15)3-2-12(14)9-16/h2-3,8,10-11H,4-7,17H2,1H3
InChIKeyDSNGZBPEKWFSAN-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

2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile
CID 114901226
2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile
CID 103976657
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
CID 112694664
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 114901547
4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
CID 114901227
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile?
The IUPAC name of 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile (CID 114905514) is 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile.
What is the SMILES notation for 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile?
The canonical SMILES for 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile is CC(N)C1CCN(c2cc(Br)ccc2C#N)CC1.
What is the InChIKey of 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile?
The InChIKey is DSNGZBPEKWFSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(17)11-4-6-18(7-5-11)14-8-13(15)3-2-12(14)9-16/h2-3,8,10-11H,4-7,17H2,1H3.
What are the key properties of 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile?
2-[4-(1-aminoethyl)piperidin-1-yl]-4-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 2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile is sourced from PubChem (CID 114905514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).