2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride

C15H24Cl2FN3O — CID 171300851

IUPAC2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride
SMILESCl.Cl.Nc1cc(F)cc([C@@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C15H22FN3O.2ClH/c16-11-8-12(15(20)13(17)9-11)14(10-2-1-3-10)19-6-4-18-5-7-19;;/h8-10,14,18,20H,1-7,17H2;2*1H/t14-;;/m1../s1
InChIKeyKZMKYVIHYCHOOJ-FMOMHUKBSA-N
MW352.28 g/mol
LogP2.70
Rot. Bonds3

About 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride

2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride (PubChem CID 171300851) has the molecular formula C15H24Cl2FN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride
PubChem CID171300851
Molecular FormulaC15H24Cl2FN3O
Molecular Weight352.28 g/mol
Exact Mass351.13
IUPAC Name2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride
SMILESCl.Cl.Nc1cc(F)cc([C@@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C15H22FN3O.2ClH/c16-11-8-12(15(20)13(17)9-11)14(10-2-1-3-10)19-6-4-18-5-7-19;;/h8-10,14,18,20H,1-7,17H2;2*1H/t14-;;/m1../s1
InChIKeyKZMKYVIHYCHOOJ-FMOMHUKBSA-N
XLogP2.70
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.70
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

2-amino-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300852
2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298379
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171302213
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol;hydrochloride
CID 171168246
2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298366
1-[(R)-cyclobutyl-(2,5-difluorophenyl)methyl]piperazine;dihydrochloride
CID 171289675
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
1-[(S)-cyclobutyl-(5-fluoro-2-methylphenyl)methyl]piperazine;dihydrochloride
CID 171277175
2-amino-6-[(R)-amino(cyclobutyl)methyl]-4-fluorophenol;hydrochloride
CID 171257260

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride?
The IUPAC name of 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride (CID 171300851) is 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride.
What is the SMILES notation for 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride?
The canonical SMILES for 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride is Cl.Cl.Nc1cc(F)cc([C@@H](C2CCC2)N2CCNCC2)c1O.
What is the InChIKey of 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride?
The InChIKey is KZMKYVIHYCHOOJ-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H22FN3O.2ClH/c16-11-8-12(15(20)13(17)9-11)14(10-2-1-3-10)19-6-4-18-5-7-19;;/h8-10,14,18,20H,1-7,17H2;2*1H/t14-;;/m1../s1.
What are the key properties of 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride?
2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride has a molecular weight of 352.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride is sourced from PubChem (CID 171300851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).