1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine

C16H25BrN2 — CID 65012303

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine
SMILESCC(C)C(CBr)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H25BrN2/c1-14(2)15(12-17)13-18-8-10-19(11-9-18)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
InChIKeyXCOOOGSBDRYEQR-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.48
Rot. Bonds5

About 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine

1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine (PubChem CID 65012303) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine
PubChem CID65012303
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine
SMILESCC(C)C(CBr)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H25BrN2/c1-14(2)15(12-17)13-18-8-10-19(11-9-18)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
InChIKeyXCOOOGSBDRYEQR-UHFFFAOYSA-N
XLogP3.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-4-[(2R)-2-phenylpropyl]piperazine
CID 782660
(2S)-3-methyl-1-(4-phenylpiperazin-1-yl)butan-2-amine
CID 22689467
4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine
CID 65011955
1-phenyl-4-[(3R)-3-phenylbutyl]piperazine
CID 7047121
1-[4-(bromomethyl)phenyl]-4-(2-methylpropyl)piperazine
CID 107082857
1-[(2R)-2,3-dimethoxypropyl]-4-phenylpiperazine
CID 95561199
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
CID 174641215
(2R)-2-amino-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 177277413
1-(2,2-diphenylethyl)-4-(4-methylphenyl)piperazine
CID 90145475
1-[(2S)-1-hydroxypropan-2-yl]-3-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 97019834
2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 65012025
2-phenyl-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 19433570

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine (CID 65012303) is 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine is CC(C)C(CBr)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine?
The InChIKey is XCOOOGSBDRYEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-14(2)15(12-17)13-18-8-10-19(11-9-18)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine?
1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine has a molecular weight of 325.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine is sourced from PubChem (CID 65012303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).