2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile

C16H22BrN3O — CID 65323423

IUPAC2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C16H22BrN3O/c1-3-14(11-18)20-8-6-19(7-9-20)12-13-10-15(21-2)4-5-16(13)17/h4-5,10,14H,3,6-9,12H2,1-2H3
InChIKeyWFCNQMILGCUTBN-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.88
Rot. Bonds5

About 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile

2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile (PubChem CID 65323423) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile
PubChem CID65323423
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C16H22BrN3O/c1-3-14(11-18)20-8-6-19(7-9-20)12-13-10-15(21-2)4-5-16(13)17/h4-5,10,14H,3,6-9,12H2,1-2H3
InChIKeyWFCNQMILGCUTBN-UHFFFAOYSA-N
XLogP2.88
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
CID 65326018
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 65327008
1-[(2S)-butan-2-yl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 764461
2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 114849075
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77065238
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 65330873
1-[(2-bromo-5-methoxyphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305379
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65322924
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile (CID 65323423) is 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(Cc2cc(OC)ccc2Br)CC1.
What is the InChIKey of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile?
The InChIKey is WFCNQMILGCUTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-3-14(11-18)20-8-6-19(7-9-20)12-13-10-15(21-2)4-5-16(13)17/h4-5,10,14H,3,6-9,12H2,1-2H3.
What are the key properties of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile?
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile has a molecular weight of 352.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 65323423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).