3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline

C14H23N3O3 — CID 18672688

IUPAC3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline
SMILESCC(C)N(CCOc1cc(N)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H23N3O3/c1-10(2)16(11(3)4)7-8-20-14-9-12(15)5-6-13(14)17(18)19/h5-6,9-11H,7-8,15H2,1-4H3
InChIKeyLAPQBVKRVQMXFH-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.67
Rot. Bonds7

About 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline

3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline (PubChem CID 18672688) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline.

Molecular Properties

Compound Name3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline
PubChem CID18672688
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline
SMILESCC(C)N(CCOc1cc(N)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H23N3O3/c1-10(2)16(11(3)4)7-8-20-14-9-12(15)5-6-13(14)17(18)19/h5-6,9-11H,7-8,15H2,1-4H3
InChIKeyLAPQBVKRVQMXFH-UHFFFAOYSA-N
XLogP2.67
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 115505475
2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline
CID 158973677
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
CID 134109853
4-amino-3-[2-[di(propan-2-yl)amino]ethoxy]benzenesulfonamide
CID 82898329
3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate
CID 118107831
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 81061940
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
2-(4-nitro-3-propoxyphenyl)pentan-3-ol
CID 55233757
N-[2-(3-hydrazinyl-5-nitrophenoxy)ethyl]-N-propan-2-ylpropan-2-amine
CID 115506037

Frequently Asked Questions

What is the IUPAC name of 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline?
The IUPAC name of 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline (CID 18672688) is 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline.
What is the SMILES notation for 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline?
The canonical SMILES for 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline is CC(C)N(CCOc1cc(N)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline?
The InChIKey is LAPQBVKRVQMXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)16(11(3)4)7-8-20-14-9-12(15)5-6-13(14)17(18)19/h5-6,9-11H,7-8,15H2,1-4H3.
What are the key properties of 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline?
3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline has a molecular weight of 281.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline is sourced from PubChem (CID 18672688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).