3-(2,2-dimethoxy-2-nitroethyl)aniline

C10H14N2O4 — CID 54259615

IUPAC3-(2,2-dimethoxy-2-nitroethyl)aniline
SMILESCOC(Cc1cccc(N)c1)(OC)[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4/c1-15-10(16-2,12(13)14)7-8-4-3-5-9(11)6-8/h3-6H,7,11H2,1-2H3
InChIKeyRCOJISWIOFDJAJ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.03
Rot. Bonds5

About 3-(2,2-dimethoxy-2-nitroethyl)aniline

3-(2,2-dimethoxy-2-nitroethyl)aniline (PubChem CID 54259615) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(2,2-dimethoxy-2-nitroethyl)aniline.

Molecular Properties

Compound Name3-(2,2-dimethoxy-2-nitroethyl)aniline
PubChem CID54259615
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-(2,2-dimethoxy-2-nitroethyl)aniline
SMILESCOC(Cc1cccc(N)c1)(OC)[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4/c1-15-10(16-2,12(13)14)7-8-4-3-5-9(11)6-8/h3-6H,7,11H2,1-2H3
InChIKeyRCOJISWIOFDJAJ-UHFFFAOYSA-N
XLogP1.03
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

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CID 11629694
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
3-(2,2,2-trifluoroethyl)aniline
CID 54595012
2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile
CID 158393114
3-(aminomethyl)aniline;tert-butyl formate
CID 174605074
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
3-(aminomethyl)aniline;dihydrochloride
CID 23346995
methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624017
N-[(3-aminophenyl)methyl]-2-methoxy-2-methyl-N-propylpropanamide
CID 103017662
ethane;3-propylaniline;vanadium
CID 143596420
[3-(2-methoxy-2-methylpropyl)phenyl]methanamine
CID 117110763
3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline
CID 114308438

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxy-2-nitroethyl)aniline?
The IUPAC name of 3-(2,2-dimethoxy-2-nitroethyl)aniline (CID 54259615) is 3-(2,2-dimethoxy-2-nitroethyl)aniline.
What is the SMILES notation for 3-(2,2-dimethoxy-2-nitroethyl)aniline?
The canonical SMILES for 3-(2,2-dimethoxy-2-nitroethyl)aniline is COC(Cc1cccc(N)c1)(OC)[N+](=O)[O-].
What is the InChIKey of 3-(2,2-dimethoxy-2-nitroethyl)aniline?
The InChIKey is RCOJISWIOFDJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-15-10(16-2,12(13)14)7-8-4-3-5-9(11)6-8/h3-6H,7,11H2,1-2H3.
What are the key properties of 3-(2,2-dimethoxy-2-nitroethyl)aniline?
3-(2,2-dimethoxy-2-nitroethyl)aniline has a molecular weight of 226.23 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxy-2-nitroethyl)aniline is sourced from PubChem (CID 54259615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).