3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

C19H28BrN3O — CID 54856517

IUPAC3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCC(C)CCOc1ccc(Br)cc1CN1CCN(CCC#N)CC1
InChIInChI=1S/C19H28BrN3O/c1-16(2)6-13-24-19-5-4-18(20)14-17(19)15-23-11-9-22(10-12-23)8-3-7-21/h4-5,14,16H,3,6,8-13,15H2,1-2H3
InChIKeyRWRMOXQROCWAJW-UHFFFAOYSA-N
MW394.36 g/mol
LogP3.91
Rot. Bonds8

About 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856517) has the molecular formula C19H28BrN3O and a molecular weight of 394.36 g/mol. Its IUPAC name is 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856517
Molecular FormulaC19H28BrN3O
Molecular Weight394.36 g/mol
Exact Mass393.14
IUPAC Name3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCC(C)CCOc1ccc(Br)cc1CN1CCN(CCC#N)CC1
InChIInChI=1S/C19H28BrN3O/c1-16(2)6-13-24-19-5-4-18(20)14-17(19)15-23-11-9-22(10-12-23)8-3-7-21/h4-5,14,16H,3,6,8-13,15H2,1-2H3
InChIKeyRWRMOXQROCWAJW-UHFFFAOYSA-N
XLogP3.91
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788125
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
2-[5-bromo-2-(3-methylbutoxy)phenyl]ethanamine
CID 60905415
3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856256
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
5-bromo-2-(3-methylbutoxy)aniline
CID 26190377
1-[3-[5-bromo-2-(2-methylpropoxy)phenyl]propyl]-4-methylpiperazine
CID 170863712
1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2996696
3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856511
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 54856517) is 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is CC(C)CCOc1ccc(Br)cc1CN1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is RWRMOXQROCWAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O/c1-16(2)6-13-24-19-5-4-18(20)14-17(19)15-23-11-9-22(10-12-23)8-3-7-21/h4-5,14,16H,3,6,8-13,15H2,1-2H3.
What are the key properties of 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 394.36 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).