1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide

C10H23Br3N2 — CID 75481743

IUPAC1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide
SMILESBr.Br.CC(C)N1CCN(CCCBr)CC1
InChIInChI=1S/C10H21BrN2.2BrH/c1-10(2)13-8-6-12(7-9-13)5-3-4-11;;/h10H,3-9H2,1-2H3;2*1H
InChIKeyCCYDUJRWEHJQAV-UHFFFAOYSA-N
MW411.02 g/mol
LogP2.95
Rot. Bonds4

About 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide

1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide (PubChem CID 75481743) has the molecular formula C10H23Br3N2 and a molecular weight of 411.02 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide
PubChem CID75481743
Molecular FormulaC10H23Br3N2
Molecular Weight411.02 g/mol
Exact Mass407.94
IUPAC Name1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide
SMILESBr.Br.CC(C)N1CCN(CCCBr)CC1
InChIInChI=1S/C10H21BrN2.2BrH/c1-10(2)13-8-6-12(7-9-13)5-3-4-11;;/h10H,3-9H2,1-2H3;2*1H
InChIKeyCCYDUJRWEHJQAV-UHFFFAOYSA-N
XLogP2.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.02
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide?
The IUPAC name of 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide (CID 75481743) is 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide.
What is the SMILES notation for 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide?
The canonical SMILES for 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide is Br.Br.CC(C)N1CCN(CCCBr)CC1.
What is the InChIKey of 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide?
The InChIKey is CCYDUJRWEHJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrN2.2BrH/c1-10(2)13-8-6-12(7-9-13)5-3-4-11;;/h10H,3-9H2,1-2H3;2*1H.
What are the key properties of 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide?
1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide has a molecular weight of 411.02 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-4-propan-2-ylpiperazine;dihydrobromide is sourced from PubChem (CID 75481743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).