2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol

C12H17FN2O2 — CID 171257268

IUPAC2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol
SMILESNc1cc(F)cc([C@H](N)C2CCOCC2)c1O
InChIInChI=1S/C12H17FN2O2/c13-8-5-9(12(16)10(14)6-8)11(15)7-1-3-17-4-2-7/h5-7,11,16H,1-4,14-15H2/t11-/m1/s1
InChIKeyBQCINCHSWKDFSI-LLVKDONJSA-N
MW240.28 g/mol
LogP1.54
Rot. Bonds2

About 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol

2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol (PubChem CID 171257268) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol
PubChem CID171257268
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol
SMILESNc1cc(F)cc([C@H](N)C2CCOCC2)c1O
InChIInChI=1S/C12H17FN2O2/c13-8-5-9(12(16)10(14)6-8)11(15)7-1-3-17-4-2-7/h5-7,11,16H,1-4,14-15H2/t11-/m1/s1
InChIKeyBQCINCHSWKDFSI-LLVKDONJSA-N
XLogP1.54
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.54
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-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol
CID 171253920
2-amino-6-[(R)-amino(cyclobutyl)methyl]-4-fluorophenol;hydrochloride
CID 171257260
2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298379
2-[(S)-amino(cyclopropyl)methyl]-4-fluoro-6-methylphenol
CID 130752620
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol
CID 171238699
2-[(R)-amino(cyclopropyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205419
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
CID 171256503
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
CID 171241629
(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241068
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171224995

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol?
The IUPAC name of 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol (CID 171257268) is 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol.
What is the SMILES notation for 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol?
The canonical SMILES for 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol is Nc1cc(F)cc([C@H](N)C2CCOCC2)c1O.
What is the InChIKey of 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol?
The InChIKey is BQCINCHSWKDFSI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17FN2O2/c13-8-5-9(12(16)10(14)6-8)11(15)7-1-3-17-4-2-7/h5-7,11,16H,1-4,14-15H2/t11-/m1/s1.
What are the key properties of 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol?
2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol has a molecular weight of 240.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol is sourced from PubChem (CID 171257268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).