4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol

C14H22BrN3O2 — CID 16789340

IUPAC4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(C(CN)N2CCN(C)CC2)cc(Br)c1O
InChIInChI=1S/C14H22BrN3O2/c1-17-3-5-18(6-4-17)12(9-16)10-7-11(15)14(19)13(8-10)20-2/h7-8,12,19H,3-6,9,16H2,1-2H3
InChIKeyXANLXJKXVNAVIK-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.41
Rot. Bonds4

About 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol

4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol (PubChem CID 16789340) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol
PubChem CID16789340
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(C(CN)N2CCN(C)CC2)cc(Br)c1O
InChIInChI=1S/C14H22BrN3O2/c1-17-3-5-18(6-4-17)12(9-16)10-7-11(15)14(19)13(8-10)20-2/h7-8,12,19H,3-6,9,16H2,1-2H3
InChIKeyXANLXJKXVNAVIK-UHFFFAOYSA-N
XLogP1.41
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol
CID 16792754
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
2-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 65021681
2-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 83979728
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
2-(2-methoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 82303447
4-[2-amino-1-(4-propylpiperazin-1-yl)ethyl]-2-methoxyphenol
CID 16789817
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol (CID 16789340) is 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol is COc1cc(C(CN)N2CCN(C)CC2)cc(Br)c1O.
What is the InChIKey of 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol?
The InChIKey is XANLXJKXVNAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-17-3-5-18(6-4-17)12(9-16)10-7-11(15)14(19)13(8-10)20-2/h7-8,12,19H,3-6,9,16H2,1-2H3.
What are the key properties of 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol?
4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol has a molecular weight of 344.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 16789340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).