3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine

C12H17BrN2O2 — CID 63200584

IUPAC3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
SMILESCCC(c1ccc([N+](=O)[O-])cc1Br)C(C)NC
InChIInChI=1S/C12H17BrN2O2/c1-4-10(8(2)14-3)11-6-5-9(15(16)17)7-12(11)13/h5-8,10,14H,4H2,1-3H3
InChIKeyFHFLVSKUBOFMHQ-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.46
Rot. Bonds5

About 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine

3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine (PubChem CID 63200584) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine.

Molecular Properties

Compound Name3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
PubChem CID63200584
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
SMILESCCC(c1ccc([N+](=O)[O-])cc1Br)C(C)NC
InChIInChI=1S/C12H17BrN2O2/c1-4-10(8(2)14-3)11-6-5-9(15(16)17)7-12(11)13/h5-8,10,14H,4H2,1-3H3
InChIKeyFHFLVSKUBOFMHQ-UHFFFAOYSA-N
XLogP3.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine
CID 63200824
3-(2-bromo-4-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197434
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
N-ethyl-3-(2-fluoro-4-nitrophenyl)pentan-2-amine
CID 55162012
N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
CID 66095362
N-methyl-3-(6-nitroquinolin-2-yl)pentan-2-amine
CID 63200183
N-methyl-3-(2-nitrophenyl)pentan-2-amine
CID 63200576
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
CID 115501745
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
CID 63202945
2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
CID 104571669

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine?
The IUPAC name of 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine (CID 63200584) is 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine.
What is the SMILES notation for 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine?
The canonical SMILES for 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine is CCC(c1ccc([N+](=O)[O-])cc1Br)C(C)NC.
What is the InChIKey of 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine?
The InChIKey is FHFLVSKUBOFMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-4-10(8(2)14-3)11-6-5-9(15(16)17)7-12(11)13/h5-8,10,14H,4H2,1-3H3.
What are the key properties of 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine?
3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine has a molecular weight of 301.18 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine is sourced from PubChem (CID 63200584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).