2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol

C12H16N2O3 — CID 171255305

IUPAC2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c([C@@H](N)C2CCC2)c1O
InChIInChI=1S/C12H16N2O3/c1-7-5-6-9(14(16)17)10(12(7)15)11(13)8-3-2-4-8/h5-6,8,11,15H,2-4,13H2,1H3/t11-/m0/s1
InChIKeyPXKDIOYEUIGXNZ-NSHDSACASA-N
MW236.27 g/mol
LogP2.41
Rot. Bonds3

About 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol

2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol (PubChem CID 171255305) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol.

Molecular Properties

Compound Name2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
PubChem CID171255305
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c([C@@H](N)C2CCC2)c1O
InChIInChI=1S/C12H16N2O3/c1-7-5-6-9(14(16)17)10(12(7)15)11(13)8-3-2-4-8/h5-6,8,11,15H,2-4,13H2,1H3/t11-/m0/s1
InChIKeyPXKDIOYEUIGXNZ-NSHDSACASA-N
XLogP2.41
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(R)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171258648
2-[(R)-amino(cyclobutyl)methyl]-3-fluoro-6-methylphenol
CID 131448433
2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
CID 131613871
2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254855
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
CID 171299212
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol
CID 171255254
3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171258673
2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
CID 171255300
6-[(S)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131556344
6-[(R)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131475393

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol?
The IUPAC name of 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol (CID 171255305) is 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol.
What is the SMILES notation for 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol?
The canonical SMILES for 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol is Cc1ccc([N+](=O)[O-])c([C@@H](N)C2CCC2)c1O.
What is the InChIKey of 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol?
The InChIKey is PXKDIOYEUIGXNZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-5-6-9(14(16)17)10(12(7)15)11(13)8-3-2-4-8/h5-6,8,11,15H,2-4,13H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol?
2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol has a molecular weight of 236.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol is sourced from PubChem (CID 171255305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).