2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol

C12H17BrN2O3 — CID 171214789

IUPAC2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
SMILESCC(C)CC[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H17BrN2O3/c1-7(2)3-4-10(14)9-5-8(13)6-11(12(9)16)15(17)18/h5-7,10,16H,3-4,14H2,1-2H3/t10-/m1/s1
InChIKeySHTNJXBVIYQSHW-SNVBAGLBSA-N
MW317.18 g/mol
LogP3.50
Rot. Bonds5

About 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol

2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol (PubChem CID 171214789) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
PubChem CID171214789
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
SMILESCC(C)CC[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H17BrN2O3/c1-7(2)3-4-10(14)9-5-8(13)6-11(12(9)16)15(17)18/h5-7,10,16H,3-4,14H2,1-2H3/t10-/m1/s1
InChIKeySHTNJXBVIYQSHW-SNVBAGLBSA-N
XLogP3.50
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.50
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'}

Analyze 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
CID 171214764
4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
CID 171310498
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride
CID 171271168
2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
CID 171236013
(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
CID 171225670

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol?
The IUPAC name of 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol (CID 171214789) is 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol?
The canonical SMILES for 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol is CC(C)CC[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol?
The InChIKey is SHTNJXBVIYQSHW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-7(2)3-4-10(14)9-5-8(13)6-11(12(9)16)15(17)18/h5-7,10,16H,3-4,14H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol?
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol has a molecular weight of 317.18 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 171214789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).