6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride

C13H19ClN2O4 — CID 171258604

IUPAC6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride
SMILESCc1ccc([C@H](N)C2CCOCC2)c(O)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-8-2-3-10(13(16)12(8)15(17)18)11(14)9-4-6-19-7-5-9;/h2-3,9,11,16H,4-7,14H2,1H3;1H/t11-;/m1./s1
InChIKeyVDTKOROEICUJLX-RFVHGSKJSA-N
MW302.76 g/mol
LogP2.46
Rot. Bonds3

About 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride

6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride (PubChem CID 171258604) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride
PubChem CID171258604
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride
SMILESCc1ccc([C@H](N)C2CCOCC2)c(O)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-8-2-3-10(13(16)12(8)15(17)18)11(14)9-4-6-19-7-5-9;/h2-3,9,11,16H,4-7,14H2,1H3;1H/t11-;/m1./s1
InChIKeyVDTKOROEICUJLX-RFVHGSKJSA-N
XLogP2.46
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(S)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131556344
6-[(R)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131475393
6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol
CID 171255254
3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
CID 171241780
6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258574
6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171255273
6-[(1R)-1-aminopropyl]-3-methyl-2-nitrophenol
CID 131506151
6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol
CID 171258607
(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171242964
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
6-[(S)-amino(cyclohexyl)methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253430
(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
CID 171241629

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride?
The IUPAC name of 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride (CID 171258604) is 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride.
What is the SMILES notation for 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride?
The canonical SMILES for 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride is Cc1ccc([C@H](N)C2CCOCC2)c(O)c1[N+](=O)[O-].Cl.
What is the InChIKey of 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride?
The InChIKey is VDTKOROEICUJLX-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-8-2-3-10(13(16)12(8)15(17)18)11(14)9-4-6-19-7-5-9;/h2-3,9,11,16H,4-7,14H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride?
6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171258604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).