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

C21H28BrN3 — CID 113233595

IUPAC1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28BrN3/c1-2-20(23)14-18-8-9-19(22)15-21(18)25-12-10-24(11-13-25)16-17-6-4-3-5-7-17/h3-9,15,20H,2,10-14,16,23H2,1H3
InChIKeyAWAMEXMOBYHXCI-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.05
Rot. Bonds6

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

1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine (PubChem CID 113233595) has the molecular formula C21H28BrN3 and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine
PubChem CID113233595
Molecular FormulaC21H28BrN3
Molecular Weight402.38 g/mol
Exact Mass401.15
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28BrN3/c1-2-20(23)14-18-8-9-19(22)15-21(18)25-12-10-24(11-13-25)16-17-6-4-3-5-7-17/h3-9,15,20H,2,10-14,16,23H2,1H3
InChIKeyAWAMEXMOBYHXCI-UHFFFAOYSA-N
XLogP4.05
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine
CID 63787411
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride
CID 170890640
1-(4-bromo-2-piperidin-1-ylphenyl)butan-2-amine
CID 63785603
1-[4-bromo-2-(4-propan-2-ylpiperidin-1-yl)phenyl]butan-2-amine
CID 103503911
2-(4-benzylpiperazin-1-yl)-5-bromoaniline
CID 11544746
1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine
CID 107459852
1-benzyl-4-(4-bromo-2-fluorophenyl)piperazine
CID 130302892
2-(4-benzylpiperazin-1-yl)-5-bromophenol
CID 46737219
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine
CID 113242044
1-[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]butan-2-amine
CID 63795722
1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine
CID 63815700
1-(4-bromo-2-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787239

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine (CID 113233595) is 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine is CCC(N)Cc1ccc(Br)cc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine?
The InChIKey is AWAMEXMOBYHXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3/c1-2-20(23)14-18-8-9-19(22)15-21(18)25-12-10-24(11-13-25)16-17-6-4-3-5-7-17/h3-9,15,20H,2,10-14,16,23H2,1H3.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine?
1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine has a molecular weight of 402.38 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine is sourced from PubChem (CID 113233595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).