N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine

C14H22BrN3 — CID 115230560

IUPACN-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine
SMILESBrc1ccccc1CNCCCN1CCNCC1
InChIInChI=1S/C14H22BrN3/c15-14-5-2-1-4-13(14)12-17-6-3-9-18-10-7-16-8-11-18/h1-2,4-5,16-17H,3,6-12H2
InChIKeyCTTBWQYSTCXMJF-UHFFFAOYSA-N
MW312.25 g/mol
LogP1.83
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine

N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine (PubChem CID 115230560) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine
PubChem CID115230560
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC NameN-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine
SMILESBrc1ccccc1CNCCCN1CCNCC1
InChIInChI=1S/C14H22BrN3/c15-14-5-2-1-4-13(14)12-17-6-3-9-18-10-7-16-8-11-18/h1-2,4-5,16-17H,3,6-12H2
InChIKeyCTTBWQYSTCXMJF-UHFFFAOYSA-N
XLogP1.83
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-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

N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
CID 45263554
1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897872
N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine
CID 18778415
N-[2-(2-fluorophenyl)ethyl]-3-piperazin-1-ylpropan-1-amine
CID 115230606
N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107951107
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811
N-benzyl-2-piperazin-1-ylethanamine
CID 14900561
2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 28656653
1-[4-(2-bromophenoxy)butyl]piperazine
CID 2944247
2-(2-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 43443368
N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
CID 107319905
3-(aziridin-1-yl)-N-(2-piperazin-1-ylethyl)propan-1-amine
CID 544912

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine (CID 115230560) is N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine is Brc1ccccc1CNCCCN1CCNCC1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine?
The InChIKey is CTTBWQYSTCXMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c15-14-5-2-1-4-13(14)12-17-6-3-9-18-10-7-16-8-11-18/h1-2,4-5,16-17H,3,6-12H2.
What are the key properties of N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine?
N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine is sourced from PubChem (CID 115230560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).