2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol

C12H15Cl2NO2 — CID 171238699

IUPAC2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol
SMILESN[C@H](c1cc(Cl)cc(Cl)c1O)C1CCOCC1
InChIInChI=1S/C12H15Cl2NO2/c13-8-5-9(12(16)10(14)6-8)11(15)7-1-3-17-4-2-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1
InChIKeyLVVGKRJTQAUAQK-NSHDSACASA-N
MW276.16 g/mol
LogP3.13
Rot. Bonds2

About 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol

2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol (PubChem CID 171238699) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol
PubChem CID171238699
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol
SMILESN[C@H](c1cc(Cl)cc(Cl)c1O)C1CCOCC1
InChIInChI=1S/C12H15Cl2NO2/c13-8-5-9(12(16)10(14)6-8)11(15)7-1-3-17-4-2-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1
InChIKeyLVVGKRJTQAUAQK-NSHDSACASA-N
XLogP3.13
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217225
(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine
CID 171251001
(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
CID 171244368
(R)-(3,5-dichlorophenyl)-(oxan-4-yl)methanamine
CID 131424758
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol
CID 171257268
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162017
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
CID 131586539

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol (CID 171238699) is 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol is N[C@H](c1cc(Cl)cc(Cl)c1O)C1CCOCC1.
What is the InChIKey of 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol?
The InChIKey is LVVGKRJTQAUAQK-NSHDSACASA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-8-5-9(12(16)10(14)6-8)11(15)7-1-3-17-4-2-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1.
What are the key properties of 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol?
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol has a molecular weight of 276.16 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol is sourced from PubChem (CID 171238699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).