N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine

C13H17BrN2O3 — CID 107084847

IUPACN-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine
SMILESCC1OCCC1N(C)c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C13H17BrN2O3/c1-9-12(5-6-19-9)15(2)13-4-3-11(16(17)18)7-10(13)8-14/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyBKKUAONFGXFJGX-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.10
Rot. Bonds4

About N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine

N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine (PubChem CID 107084847) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine.

Molecular Properties

Compound NameN-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine
PubChem CID107084847
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine
SMILESCC1OCCC1N(C)c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C13H17BrN2O3/c1-9-12(5-6-19-9)15(2)13-4-3-11(16(17)18)7-10(13)8-14/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyBKKUAONFGXFJGX-UHFFFAOYSA-N
XLogP3.10
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,2-dimethyloxolan-3-amine
CID 82743198
2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
CID 107080402
2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline
CID 107082535
2-(bromomethyl)-N-(4-fluorophenyl)-N-methyl-4-nitroaniline
CID 107082463
2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide
CID 82734656
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82736615
1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol
CID 82971312
2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 107084159

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine?
The IUPAC name of N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine (CID 107084847) is N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine.
What is the SMILES notation for N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine?
The canonical SMILES for N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine is CC1OCCC1N(C)c1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine?
The InChIKey is BKKUAONFGXFJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9-12(5-6-19-9)15(2)13-4-3-11(16(17)18)7-10(13)8-14/h3-4,7,9,12H,5-6,8H2,1-2H3.
What are the key properties of N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine?
N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine has a molecular weight of 329.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine is sourced from PubChem (CID 107084847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).