1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol

C14H21BrN2O — CID 112561170

IUPAC1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol
SMILESOC(CBr)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H21BrN2O/c15-10-14(18)12-17-8-6-16(7-9-17)11-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2
InChIKeyHZXVPZANTLANJM-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.56
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol

1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol (PubChem CID 112561170) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol
PubChem CID112561170
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol
SMILESOC(CBr)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H21BrN2O/c15-10-14(18)12-17-8-6-16(7-9-17)11-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2
InChIKeyHZXVPZANTLANJM-UHFFFAOYSA-N
XLogP1.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-(4-benzylpiperazin-1-yl)-3-carbazol-9-ylpropan-2-ol
CID 2841332
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882
(2R)-1-[4-[(2R)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 92573641
(1S)-2-(4-benzylpiperazin-1-yl)-1-phenylethanol;dihydrochloride
CID 69054522
1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol
CID 90905854
1-(4-benzylpiperazin-1-yl)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 2851937
(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
CID 29124487

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol (CID 112561170) is 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol is OC(CBr)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol?
The InChIKey is HZXVPZANTLANJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c15-10-14(18)12-17-8-6-16(7-9-17)11-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol has a molecular weight of 313.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol is sourced from PubChem (CID 112561170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).