3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline

C20H26BrN3 — CID 90656679

IUPAC3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline
SMILESCN(CCCN1CCN(c2ccccc2)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H26BrN3/c1-22(20-10-5-7-18(21)17-20)11-6-12-23-13-15-24(16-14-23)19-8-3-2-4-9-19/h2-5,7-10,17H,6,11-16H2,1H3
InChIKeyRHVLSWMDHSDALN-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.10
Rot. Bonds6

About 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline

3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline (PubChem CID 90656679) has the molecular formula C20H26BrN3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline
PubChem CID90656679
Molecular FormulaC20H26BrN3
Molecular Weight388.35 g/mol
Exact Mass387.13
IUPAC Name3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline
SMILESCN(CCCN1CCN(c2ccccc2)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H26BrN3/c1-22(20-10-5-7-18(21)17-20)11-6-12-23-13-15-24(16-14-23)19-8-3-2-4-9-19/h2-5,7-10,17H,6,11-16H2,1H3
InChIKeyRHVLSWMDHSDALN-UHFFFAOYSA-N
XLogP4.10
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline?
The IUPAC name of 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline (CID 90656679) is 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline.
What is the SMILES notation for 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline?
The canonical SMILES for 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline is CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline?
The InChIKey is RHVLSWMDHSDALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3/c1-22(20-10-5-7-18(21)17-20)11-6-12-23-13-15-24(16-14-23)19-8-3-2-4-9-19/h2-5,7-10,17H,6,11-16H2,1H3.
What are the key properties of 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline?
3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline has a molecular weight of 388.35 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline is sourced from PubChem (CID 90656679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).