4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine

C12H17BrN2O3 — CID 62319831

IUPAC4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine
SMILESCNC(CCc1ccc([N+](=O)[O-])cc1Br)COC
InChIInChI=1S/C12H17BrN2O3/c1-14-10(8-18-2)5-3-9-4-6-11(15(16)17)7-12(9)13/h4,6-7,10,14H,3,5,8H2,1-2H3
InChIKeyNMJBHLXSSQTMPT-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.52
Rot. Bonds7

About 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine

4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine (PubChem CID 62319831) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine
PubChem CID62319831
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine
SMILESCNC(CCc1ccc([N+](=O)[O-])cc1Br)COC
InChIInChI=1S/C12H17BrN2O3/c1-14-10(8-18-2)5-3-9-4-6-11(15(16)17)7-12(9)13/h4,6-7,10,14H,3,5,8H2,1-2H3
InChIKeyNMJBHLXSSQTMPT-UHFFFAOYSA-N
XLogP2.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581
2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene
CID 62320212
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388
1-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491
2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
CID 71972552
1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine
CID 60995717
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 63354973
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine?
The IUPAC name of 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine (CID 62319831) is 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine.
What is the SMILES notation for 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine?
The canonical SMILES for 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine is CNC(CCc1ccc([N+](=O)[O-])cc1Br)COC.
What is the InChIKey of 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine?
The InChIKey is NMJBHLXSSQTMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-14-10(8-18-2)5-3-9-4-6-11(15(16)17)7-12(9)13/h4,6-7,10,14H,3,5,8H2,1-2H3.
What are the key properties of 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine?
4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine has a molecular weight of 317.18 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine is sourced from PubChem (CID 62319831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).