1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine

C15H24BrN3 — CID 63787411

IUPAC1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1N1CCN(C)CC1
InChIInChI=1S/C15H24BrN3/c1-3-14(17)10-12-4-5-13(16)11-15(12)19-8-6-18(2)7-9-19/h4-5,11,14H,3,6-10,17H2,1-2H3
InChIKeyAOCIAWHZNKVPLT-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.48
Rot. Bonds4

About 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine

1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine (PubChem CID 63787411) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine
PubChem CID63787411
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1N1CCN(C)CC1
InChIInChI=1S/C15H24BrN3/c1-3-14(17)10-12-4-5-13(16)11-15(12)19-8-6-18(2)7-9-19/h4-5,11,14H,3,6-10,17H2,1-2H3
InChIKeyAOCIAWHZNKVPLT-UHFFFAOYSA-N
XLogP2.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine (CID 63787411) is 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(Br)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine?
The InChIKey is AOCIAWHZNKVPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-3-14(17)10-12-4-5-13(16)11-15(12)19-8-6-18(2)7-9-19/h4-5,11,14H,3,6-10,17H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine?
1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine has a molecular weight of 326.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 63787411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).