6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol

C15H22BrN3O — CID 171297531

IUPAC6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
SMILESNc1ccc(Br)c([C@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C15H22BrN3O/c16-11-4-5-12(17)15(20)13(11)14(10-2-1-3-10)19-8-6-18-7-9-19/h4-5,10,14,18,20H,1-3,6-9,17H2/t14-/m0/s1
InChIKeyIGXGDLDIAOGJLH-AWEZNQCLSA-N
MW340.27 g/mol
LogP2.48
Rot. Bonds3

About 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol

6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol (PubChem CID 171297531) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
PubChem CID171297531
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
SMILESNc1ccc(Br)c([C@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C15H22BrN3O/c16-11-4-5-12(17)15(20)13(11)14(10-2-1-3-10)19-8-6-18-7-9-19/h4-5,10,14,18,20H,1-3,6-9,17H2/t14-/m0/s1
InChIKeyIGXGDLDIAOGJLH-AWEZNQCLSA-N
XLogP2.48
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300012
6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171300008
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
CID 171298055
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
CID 171301412
6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
CID 171300529
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297372
1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176169

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol (CID 171297531) is 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol is Nc1ccc(Br)c([C@H](C2CCC2)N2CCNCC2)c1O.
What is the InChIKey of 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol?
The InChIKey is IGXGDLDIAOGJLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22BrN3O/c16-11-4-5-12(17)15(20)13(11)14(10-2-1-3-10)19-8-6-18-7-9-19/h4-5,10,14,18,20H,1-3,6-9,17H2/t14-/m0/s1.
What are the key properties of 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol?
6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol has a molecular weight of 340.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171297531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).