4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline

C12H18N2O4 — CID 62193048

IUPAC4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline
SMILESCC(C)OCCOCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H18N2O4/c1-9(2)18-6-5-17-8-10-7-11(14(15)16)3-4-12(10)13/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyUVNUJGKZHCQQDV-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.12
Rot. Bonds7

About 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline

4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline (PubChem CID 62193048) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline.

Molecular Properties

Compound Name4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline
PubChem CID62193048
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline
SMILESCC(C)OCCOCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H18N2O4/c1-9(2)18-6-5-17-8-10-7-11(14(15)16)3-4-12(10)13/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyUVNUJGKZHCQQDV-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
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

2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline
CID 81074477
2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline
CID 82832055
2-(cyclopropylmethoxymethyl)-4-nitroaniline
CID 62194301
4-nitro-2-propylaniline
CID 21492038
N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline
CID 106449247
1-chloro-2-(2-ethoxyethoxymethyl)-4-nitrobenzene
CID 43350428
2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
CID 62195249
4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
CID 62188360
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline
CID 55044650
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline?
The IUPAC name of 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline (CID 62193048) is 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline.
What is the SMILES notation for 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline?
The canonical SMILES for 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline is CC(C)OCCOCc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline?
The InChIKey is UVNUJGKZHCQQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(2)18-6-5-17-8-10-7-11(14(15)16)3-4-12(10)13/h3-4,7,9H,5-6,8,13H2,1-2H3.
What are the key properties of 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline?
4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline has a molecular weight of 254.29 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline is sourced from PubChem (CID 62193048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).