6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol

C11H16N2O3 — CID 171258607

IUPAC6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol
SMILESCCC[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1O
InChIInChI=1S/C11H16N2O3/c1-3-4-9(12)8-6-5-7(2)10(11(8)14)13(15)16/h5-6,9,14H,3-4,12H2,1-2H3/t9-/m1/s1
InChIKeyLXNKDQLVLYDMOF-SECBINFHSA-N
MW224.26 g/mol
LogP2.41
Rot. Bonds4

About 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol

6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol (PubChem CID 171258607) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol.

Molecular Properties

Compound Name6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol
PubChem CID171258607
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol
SMILESCCC[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1O
InChIInChI=1S/C11H16N2O3/c1-3-4-9(12)8-6-5-7(2)10(11(8)14)13(15)16/h5-6,9,14H,3-4,12H2,1-2H3/t9-/m1/s1
InChIKeyLXNKDQLVLYDMOF-SECBINFHSA-N
XLogP2.41
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
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

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-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258574
6-[(R)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131475393
6-[(S)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131556344
3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438
6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol
CID 171255254
6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258604
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
6-[(1R)-1-aminobutyl]-3-fluoro-2-methylphenol
CID 55274846
(1R)-1-(2-nitro-3-pyridinyl)butan-1-amine
CID 55262751
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol?
The IUPAC name of 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol (CID 171258607) is 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol.
What is the SMILES notation for 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol?
The canonical SMILES for 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol is CCC[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1O.
What is the InChIKey of 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol?
The InChIKey is LXNKDQLVLYDMOF-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-4-9(12)8-6-5-7(2)10(11(8)14)13(15)16/h5-6,9,14H,3-4,12H2,1-2H3/t9-/m1/s1.
What are the key properties of 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol?
6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol has a molecular weight of 224.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol is sourced from PubChem (CID 171258607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).