4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline

C14H22BrN3 — CID 113281289

IUPAC4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
SMILESCC(C)N1CCN(Cc2cc(N)ccc2Br)CC1
InChIInChI=1S/C14H22BrN3/c1-11(2)18-7-5-17(6-8-18)10-12-9-13(16)3-4-14(12)15/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyWGOKZSXLNBTQSB-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.56
Rot. Bonds3

About 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline

4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline (PubChem CID 113281289) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
PubChem CID113281289
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
SMILESCC(C)N1CCN(Cc2cc(N)ccc2Br)CC1
InChIInChI=1S/C14H22BrN3/c1-11(2)18-7-5-17(6-8-18)10-12-9-13(16)3-4-14(12)15/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyWGOKZSXLNBTQSB-UHFFFAOYSA-N
XLogP2.56
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 64770609
4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline
CID 113281279
4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline
CID 113281299
4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 113281282
4-bromo-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 102744368
3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline
CID 62774579
1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
CID 65326018
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chloroaniline
CID 55117451
3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridin-2-amine
CID 62472253
4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol
CID 112553412
[3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 102662772
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312271

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline (CID 113281289) is 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline is CC(C)N1CCN(Cc2cc(N)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
The InChIKey is WGOKZSXLNBTQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-11(2)18-7-5-17(6-8-18)10-12-9-13(16)3-4-14(12)15/h3-4,9,11H,5-8,10,16H2,1-2H3.
What are the key properties of 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 113281289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).