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

C14H20BrN3O — CID 171300008

IUPAC6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
SMILESNc1ccc(Br)c([C@@H](C2CC2)N2CCNCC2)c1O
InChIInChI=1S/C14H20BrN3O/c15-10-3-4-11(16)14(19)12(10)13(9-1-2-9)18-7-5-17-6-8-18/h3-4,9,13,17,19H,1-2,5-8,16H2/t13-/m1/s1
InChIKeyPPDSTDVYVBSEDI-CYBMUJFWSA-N
MW326.24 g/mol
LogP2.09
Rot. Bonds3

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

6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol (PubChem CID 171300008) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
PubChem CID171300008
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
SMILESNc1ccc(Br)c([C@@H](C2CC2)N2CCNCC2)c1O
InChIInChI=1S/C14H20BrN3O/c15-10-3-4-11(16)14(19)12(10)13(9-1-2-9)18-7-5-17-6-8-18/h3-4,9,13,17,19H,1-2,5-8,16H2/t13-/m1/s1
InChIKeyPPDSTDVYVBSEDI-CYBMUJFWSA-N
XLogP2.09
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.09
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-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171297531
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
CID 171300529
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
6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 171301928
4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
CID 171301412
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
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
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol (CID 171300008) is 6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol is Nc1ccc(Br)c([C@@H](C2CC2)N2CCNCC2)c1O.
What is the InChIKey of 6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol?
The InChIKey is PPDSTDVYVBSEDI-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20BrN3O/c15-10-3-4-11(16)14(19)12(10)13(9-1-2-9)18-7-5-17-6-8-18/h3-4,9,13,17,19H,1-2,5-8,16H2/t13-/m1/s1.
What are the key properties of 6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol?
6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol has a molecular weight of 326.24 g/mol, XLogP of 2.09, 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)-cyclopropyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171300008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).