3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline

C12H18N2O4 — CID 106451411

IUPAC3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline
SMILESCC(C)COCCOc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9(2)8-17-3-4-18-12-6-10(13)5-11(7-12)14(15)16/h5-7,9H,3-4,8,13H2,1-2H3
InChIKeyBHTJGDVJTOUUNI-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.23
Rot. Bonds7

About 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline

3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline (PubChem CID 106451411) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline.

Molecular Properties

Compound Name3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline
PubChem CID106451411
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline
SMILESCC(C)COCCOc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9(2)8-17-3-4-18-12-6-10(13)5-11(7-12)14(15)16/h5-7,9H,3-4,8,13H2,1-2H3
InChIKeyBHTJGDVJTOUUNI-UHFFFAOYSA-N
XLogP2.23
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-but-3-ynoxy-5-nitroaniline
CID 106795604
[6-[2-(2-methylpropoxy)ethoxy]-4-nitro-2-pyridinyl]hydrazine
CID 114071599
3-nitro-5-(2-piperidin-1-ylethoxy)aniline
CID 80870989
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
1-fluoro-3-nitro-5-(2-propoxyethoxy)benzene
CID 80752062
3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
N-ethyl-3-(2-methylpropoxy)-5-nitroaniline
CID 80860634
2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 106450497
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
3-[(2-fluorophenyl)methoxy]-5-nitroaniline
CID 80876570
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline?
The IUPAC name of 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline (CID 106451411) is 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline.
What is the SMILES notation for 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline?
The canonical SMILES for 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline is CC(C)COCCOc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline?
The InChIKey is BHTJGDVJTOUUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(2)8-17-3-4-18-12-6-10(13)5-11(7-12)14(15)16/h5-7,9H,3-4,8,13H2,1-2H3.
What are the key properties of 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline?
3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline has a molecular weight of 254.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline is sourced from PubChem (CID 106451411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).