1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol

C15H24BrN3O — CID 114380449

IUPAC1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(Cc2ccc(Br)cc2N)CC1
InChIInChI=1S/C15H24BrN3O/c1-15(2,20)11-19-7-5-18(6-8-19)10-12-3-4-13(16)9-14(12)17/h3-4,9,20H,5-8,10-11,17H2,1-2H3
InChIKeyZUAYAKZYJPEIOB-UHFFFAOYSA-N
MW342.28 g/mol
LogP1.92
Rot. Bonds4

About 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol

1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 114380449) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID114380449
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(Cc2ccc(Br)cc2N)CC1
InChIInChI=1S/C15H24BrN3O/c1-15(2,20)11-19-7-5-18(6-8-19)10-12-3-4-13(16)9-14(12)17/h3-4,9,20H,5-8,10-11,17H2,1-2H3
InChIKeyZUAYAKZYJPEIOB-UHFFFAOYSA-N
XLogP1.92
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79713383
1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 103349981
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 79712420
1-[(2-amino-4-bromophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 114380391
5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
CID 79713595
1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine
CID 61057200
1-[4-[(4-amino-2-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 79251536
1-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 115609180
5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
CID 113417884
5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
CID 79713501
5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
CID 106586019
1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
CID 114380375

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol (CID 114380449) is 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CCN(Cc2ccc(Br)cc2N)CC1.
What is the InChIKey of 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is ZUAYAKZYJPEIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-15(2,20)11-19-7-5-18(6-8-19)10-12-3-4-13(16)9-14(12)17/h3-4,9,20H,5-8,10-11,17H2,1-2H3.
What are the key properties of 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 342.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 114380449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).