6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol

C16H24BrN3O — CID 171300012

IUPAC6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
SMILESNc1ccc(Br)c([C@@H](C2CCCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H24BrN3O/c17-12-5-6-13(18)16(21)14(12)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10,18H2/t15-/m1/s1
InChIKeyMVEOYOKTBJIQNR-OAHLLOKOSA-N
MW354.29 g/mol
LogP2.87
Rot. Bonds3

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

6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol (PubChem CID 171300012) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
PubChem CID171300012
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
SMILESNc1ccc(Br)c([C@@H](C2CCCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H24BrN3O/c17-12-5-6-13(18)16(21)14(12)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10,18H2/t15-/m1/s1
InChIKeyMVEOYOKTBJIQNR-OAHLLOKOSA-N
XLogP2.87
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.87
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-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171297531
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-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
CID 171301412
4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
CID 171300529
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171297333

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol (CID 171300012) is 6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol is Nc1ccc(Br)c([C@@H](C2CCCC2)N2CCNCC2)c1O.
What is the InChIKey of 6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The InChIKey is MVEOYOKTBJIQNR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24BrN3O/c17-12-5-6-13(18)16(21)14(12)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10,18H2/t15-/m1/s1.
What are the key properties of 6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol?
6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol has a molecular weight of 354.29 g/mol, XLogP of 2.87, 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-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171300012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).