1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride

C21H29BrClN3 — CID 170890640

IUPAC1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1ccc(N2CCN(Cc3ccccc3)CC2)cc1Br.Cl
InChIInChI=1S/C21H28BrN3.ClH/c1-2-19(23)14-18-8-9-20(15-21(18)22)25-12-10-24(11-13-25)16-17-6-4-3-5-7-17;/h3-9,15,19H,2,10-14,16,23H2,1H3;1H
InChIKeyVBWJBPMXDPCIGK-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride

1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride (PubChem CID 170890640) has the molecular formula C21H29BrClN3 and a molecular weight of 438.84 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride
PubChem CID170890640
Molecular FormulaC21H29BrClN3
Molecular Weight438.84 g/mol
Exact Mass437.12
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1ccc(N2CCN(Cc3ccccc3)CC2)cc1Br.Cl
InChIInChI=1S/C21H28BrN3.ClH/c1-2-19(23)14-18-8-9-20(15-21(18)22)25-12-10-24(11-13-25)16-17-6-4-3-5-7-17;/h3-9,15,19H,2,10-14,16,23H2,1H3;1H
InChIKeyVBWJBPMXDPCIGK-UHFFFAOYSA-N
XLogP4.47
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine
CID 113242044
1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine
CID 113233595
(E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide
CID 170878040
N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine
CID 114064588
1-(2-bromo-4-methylphenyl)butan-2-amine;hydrochloride
CID 170889223
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
4-(4-benzylpiperazin-1-yl)-2-ethyl-6-methylaniline
CID 91671895
N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 113228612
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-[[4-(2-methylpropyl)phenyl]methyl]-4-phenylpiperazine
CID 174263891

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride (CID 170890640) is 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride is CCC(N)Cc1ccc(N2CCN(Cc3ccccc3)CC2)cc1Br.Cl.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride?
The InChIKey is VBWJBPMXDPCIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3.ClH/c1-2-19(23)14-18-8-9-20(15-21(18)22)25-12-10-24(11-13-25)16-17-6-4-3-5-7-17;/h3-9,15,19H,2,10-14,16,23H2,1H3;1H.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride?
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride has a molecular weight of 438.84 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 170890640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).