1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone

C14H20BrN3O — CID 62907807

IUPAC1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(C)N)cc2Br)CC1
InChIInChI=1S/C14H20BrN3O/c1-10(16)12-3-4-14(13(15)9-12)18-7-5-17(6-8-18)11(2)19/h3-4,9-10H,5-8,16H2,1-2H3
InChIKeyBYKZZWVDTNFTRD-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.14
Rot. Bonds2

About 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone

1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone (PubChem CID 62907807) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone
PubChem CID62907807
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(C)N)cc2Br)CC1
InChIInChI=1S/C14H20BrN3O/c1-10(16)12-3-4-14(13(15)9-12)18-7-5-17(6-8-18)11(2)19/h3-4,9-10H,5-8,16H2,1-2H3
InChIKeyBYKZZWVDTNFTRD-UHFFFAOYSA-N
XLogP2.14
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone 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

(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
1-(3-bromo-4-morpholin-4-ylphenyl)ethanamine
CID 62908814
1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 62911018
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidine-3-carboxamide
CID 78936049
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973068
(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine
CID 78930470
(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63624095
1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
CID 114410367
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-4-methylpiperidin-3-ol
CID 102958923
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidin-3-ol
CID 78934473
(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine
CID 78992773

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone (CID 62907807) is 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(C(C)N)cc2Br)CC1.
What is the InChIKey of 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone?
The InChIKey is BYKZZWVDTNFTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-10(16)12-3-4-14(13(15)9-12)18-7-5-17(6-8-18)11(2)19/h3-4,9-10H,5-8,16H2,1-2H3.
What are the key properties of 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone?
1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone has a molecular weight of 326.24 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 62907807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).