1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine

C20H26BrN3 — CID 113242044

IUPAC1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(N2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H26BrN3/c1-16(22)13-18-7-8-19(14-20(18)21)24-11-9-23(10-12-24)15-17-5-3-2-4-6-17/h2-8,14,16H,9-13,15,22H2,1H3
InChIKeyVNLMSACZWAERDA-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.66
Rot. Bonds5

About 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine

1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine (PubChem CID 113242044) has the molecular formula C20H26BrN3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine
PubChem CID113242044
Molecular FormulaC20H26BrN3
Molecular Weight388.35 g/mol
Exact Mass387.13
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(N2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H26BrN3/c1-16(22)13-18-7-8-19(14-20(18)21)24-11-9-23(10-12-24)15-17-5-3-2-4-6-17/h2-8,14,16H,9-13,15,22H2,1H3
InChIKeyVNLMSACZWAERDA-UHFFFAOYSA-N
XLogP3.66
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride
CID 170890640
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
1-[[4-(2-methylpropyl)phenyl]methyl]-4-phenylpiperazine
CID 174263891
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
(2S)-4-(4-benzylpiperazin-1-yl)butan-2-amine
CID 93338021
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 113228612
N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine
CID 114064588
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(4-benzylpiperazin-1-yl)-N,N-dimethylaniline
CID 110454866
4-(4-benzylpiperazin-1-yl)-2-fluorophenol
CID 46737218

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine (CID 113242044) is 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine is CC(N)Cc1ccc(N2CCN(Cc3ccccc3)CC2)cc1Br.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine?
The InChIKey is VNLMSACZWAERDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3/c1-16(22)13-18-7-8-19(14-20(18)21)24-11-9-23(10-12-24)15-17-5-3-2-4-6-17/h2-8,14,16H,9-13,15,22H2,1H3.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine?
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine has a molecular weight of 388.35 g/mol, XLogP of 3.66, 5 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]propan-2-amine is sourced from PubChem (CID 113242044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).