2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol

C14H21BrN2O3 — CID 57478243

IUPAC2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol
SMILESCCCCC(C(Br)c1cc([N+](=O)[O-])ccc1O)N(C)C
InChIInChI=1S/C14H21BrN2O3/c1-4-5-6-12(16(2)3)14(15)11-9-10(17(19)20)7-8-13(11)18/h7-9,12,14,18H,4-6H2,1-3H3
InChIKeyGQKAWPFYKLCVEP-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.86
Rot. Bonds7

About 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol

2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol (PubChem CID 57478243) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol
PubChem CID57478243
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol
SMILESCCCCC(C(Br)c1cc([N+](=O)[O-])ccc1O)N(C)C
InChIInChI=1S/C14H21BrN2O3/c1-4-5-6-12(16(2)3)14(15)11-9-10(17(19)20)7-8-13(11)18/h7-9,12,14,18H,4-6H2,1-3H3
InChIKeyGQKAWPFYKLCVEP-UHFFFAOYSA-N
XLogP3.86
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-bromo-2-(dimethylamino)hexyl]-4-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-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
CID 171260782
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-butoxy-5-nitrophenol
CID 141158099
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
2-(butoxymethyl)-4-nitrophenol
CID 177163753
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
CID 131546874
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
5-nitro-2-tetradecoxyphenol
CID 19747178
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol?
The IUPAC name of 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol (CID 57478243) is 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol.
What is the SMILES notation for 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol?
The canonical SMILES for 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol is CCCCC(C(Br)c1cc([N+](=O)[O-])ccc1O)N(C)C.
What is the InChIKey of 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol?
The InChIKey is GQKAWPFYKLCVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-4-5-6-12(16(2)3)14(15)11-9-10(17(19)20)7-8-13(11)18/h7-9,12,14,18H,4-6H2,1-3H3.
What are the key properties of 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol?
2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol has a molecular weight of 345.24 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol is sourced from PubChem (CID 57478243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).