2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride

C12H19ClN2O3 — CID 171258673

IUPAC2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@H](N)CC(C)C)c1O.Cl
InChIInChI=1S/C12H18N2O3.ClH/c1-7(2)6-9(13)11-10(14(16)17)5-4-8(3)12(11)15;/h4-5,7,9,15H,6,13H2,1-3H3;1H/t9-;/m1./s1
InChIKeyAPBCYLNWWDSXED-SBSPUUFOSA-N
MW274.75 g/mol
LogP3.08
Rot. Bonds4

About 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride

2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride (PubChem CID 171258673) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
PubChem CID171258673
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Name2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@H](N)CC(C)C)c1O.Cl
InChIInChI=1S/C12H18N2O3.ClH/c1-7(2)6-9(13)11-10(14(16)17)5-4-8(3)12(11)15;/h4-5,7,9,15H,6,13H2,1-3H3;1H/t9-;/m1./s1
InChIKeyAPBCYLNWWDSXED-SBSPUUFOSA-N
XLogP3.08
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.08
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-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
CID 131613871
2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
CID 171255300
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171255326
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid
CID 171258221
2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171255305
2-[(R)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171258648
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride (CID 171258673) is 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride is Cc1ccc([N+](=O)[O-])c([C@H](N)CC(C)C)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride?
The InChIKey is APBCYLNWWDSXED-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H18N2O3.ClH/c1-7(2)6-9(13)11-10(14(16)17)5-4-8(3)12(11)15;/h4-5,7,9,15H,6,13H2,1-3H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride?
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride has a molecular weight of 274.75 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride is sourced from PubChem (CID 171258673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).