2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol

C11H15BrN2O3 — CID 171234390

IUPAC2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
SMILESCCCC[C@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H15BrN2O3/c1-2-3-4-9(13)8-5-7(12)6-10(11(8)15)14(16)17/h5-6,9,15H,2-4,13H2,1H3/t9-/m0/s1
InChIKeyTTXSWCQMIPHINT-VIFPVBQESA-N
MW303.16 g/mol
LogP3.25
Rot. Bonds5

About 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol

2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol (PubChem CID 171234390) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
PubChem CID171234390
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
SMILESCCCC[C@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H15BrN2O3/c1-2-3-4-9(13)8-5-7(12)6-10(11(8)15)14(16)17/h5-6,9,15H,2-4,13H2,1H3/t9-/m0/s1
InChIKeyTTXSWCQMIPHINT-VIFPVBQESA-N
XLogP3.25
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.25
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-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
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
2-[(1R)-1-aminopentyl]-4,6-dibromophenol;hydrochloride
CID 171197666
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride
CID 171271168
(1R)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
CID 66514974
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol?
The IUPAC name of 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol (CID 171234390) is 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol?
The canonical SMILES for 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol is CCCC[C@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol?
The InChIKey is TTXSWCQMIPHINT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-2-3-4-9(13)8-5-7(12)6-10(11(8)15)14(16)17/h5-6,9,15H,2-4,13H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol?
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol has a molecular weight of 303.16 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 171234390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).