2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol

C13H18BrNO3 — CID 171257580

IUPAC2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@H](N)C2CCOCC2)c1O
InChIInChI=1S/C13H18BrNO3/c1-17-10-3-2-9(14)11(13(10)16)12(15)8-4-6-18-7-5-8/h2-3,8,12,16H,4-7,15H2,1H3/t12-/m1/s1
InChIKeyXZNRHAXIKRAWBB-GFCCVEGCSA-N
MW316.19 g/mol
LogP2.59
Rot. Bonds3

About 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol

2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol (PubChem CID 171257580) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
PubChem CID171257580
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@H](N)C2CCOCC2)c1O
InChIInChI=1S/C13H18BrNO3/c1-17-10-3-2-9(14)11(13(10)16)12(15)8-4-6-18-7-5-8/h2-3,8,12,16H,4-7,15H2,1H3/t12-/m1/s1
InChIKeyXZNRHAXIKRAWBB-GFCCVEGCSA-N
XLogP2.59
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171254231
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride
CID 171256582
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660
3-bromo-6-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301139
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171251537
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
CID 171259053
2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
CID 131500799
oxan-4-yl-(2,4,6-trimethoxyphenyl)methanamine
CID 62905832
2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol
CID 131561211
(S)-(2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 131274584

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol?
The IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol (CID 171257580) is 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol is COc1ccc(Br)c([C@H](N)C2CCOCC2)c1O.
What is the InChIKey of 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol?
The InChIKey is XZNRHAXIKRAWBB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-17-10-3-2-9(14)11(13(10)16)12(15)8-4-6-18-7-5-8/h2-3,8,12,16H,4-7,15H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol?
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol has a molecular weight of 316.19 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol is sourced from PubChem (CID 171257580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).