1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride

C18H30BrClN2O — CID 2996696

IUPAC1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
SMILESCC(C)c1cc(Br)ccc1OCCCCN1CCN(C)CC1.Cl
InChIInChI=1S/C18H29BrN2O.ClH/c1-15(2)17-14-16(19)6-7-18(17)22-13-5-4-8-21-11-9-20(3)10-12-21;/h6-7,14-15H,4-5,8-13H2,1-3H3;1H
InChIKeyIXVOQZGTISIUEU-UHFFFAOYSA-N
MW405.81 g/mol
LogP4.40
Rot. Bonds7

About 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride

1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride (PubChem CID 2996696) has the molecular formula C18H30BrClN2O and a molecular weight of 405.81 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
PubChem CID2996696
Molecular FormulaC18H30BrClN2O
Molecular Weight405.81 g/mol
Exact Mass404.12
IUPAC Name1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
SMILESCC(C)c1cc(Br)ccc1OCCCCN1CCN(C)CC1.Cl
InChIInChI=1S/C18H29BrN2O.ClH/c1-15(2)17-14-16(19)6-7-18(17)22-13-5-4-8-21-11-9-20(3)10-12-21;/h6-7,14-15H,4-5,8-13H2,1-3H3;1H
InChIKeyIXVOQZGTISIUEU-UHFFFAOYSA-N
XLogP4.40
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
CID 2299895
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
1-[4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2992990
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
CID 113302989
1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
CID 102948295
(1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
CID 102949111
(1R)-1-[5-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 78937362
1-[3-[5-bromo-2-(2-methylpropoxy)phenyl]propyl]-4-methylpiperazine
CID 170863712
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride (CID 2996696) is 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride is CC(C)c1cc(Br)ccc1OCCCCN1CCN(C)CC1.Cl.
What is the InChIKey of 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride?
The InChIKey is IXVOQZGTISIUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O.ClH/c1-15(2)17-14-16(19)6-7-18(17)22-13-5-4-8-21-11-9-20(3)10-12-21;/h6-7,14-15H,4-5,8-13H2,1-3H3;1H.
What are the key properties of 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride?
1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride has a molecular weight of 405.81 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 2996696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).