2-(2-methylpropoxymethyl)-4-nitroaniline

C11H16N2O3 — CID 62193923

IUPAC2-(2-methylpropoxymethyl)-4-nitroaniline
SMILESCC(C)COCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H16N2O3/c1-8(2)6-16-7-9-5-10(13(14)15)3-4-11(9)12/h3-5,8H,6-7,12H2,1-2H3
InChIKeyFXMQQKJHGBSPAI-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.35
Rot. Bonds5

About 2-(2-methylpropoxymethyl)-4-nitroaniline

2-(2-methylpropoxymethyl)-4-nitroaniline (PubChem CID 62193923) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(2-methylpropoxymethyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(2-methylpropoxymethyl)-4-nitroaniline
PubChem CID62193923
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(2-methylpropoxymethyl)-4-nitroaniline
SMILESCC(C)COCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H16N2O3/c1-8(2)6-16-7-9-5-10(13(14)15)3-4-11(9)12/h3-5,8H,6-7,12H2,1-2H3
InChIKeyFXMQQKJHGBSPAI-UHFFFAOYSA-N
XLogP2.35
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448
4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline
CID 62193048
N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline
CID 106449247
2-(cyclopropylmethoxymethyl)-4-nitroaniline
CID 62194301
4-nitro-2-propylaniline
CID 21492038
2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline
CID 82832055
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
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxymethyl)-4-nitroaniline?
The IUPAC name of 2-(2-methylpropoxymethyl)-4-nitroaniline (CID 62193923) is 2-(2-methylpropoxymethyl)-4-nitroaniline.
What is the SMILES notation for 2-(2-methylpropoxymethyl)-4-nitroaniline?
The canonical SMILES for 2-(2-methylpropoxymethyl)-4-nitroaniline is CC(C)COCc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-(2-methylpropoxymethyl)-4-nitroaniline?
The InChIKey is FXMQQKJHGBSPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(2)6-16-7-9-5-10(13(14)15)3-4-11(9)12/h3-5,8H,6-7,12H2,1-2H3.
What are the key properties of 2-(2-methylpropoxymethyl)-4-nitroaniline?
2-(2-methylpropoxymethyl)-4-nitroaniline has a molecular weight of 224.26 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxymethyl)-4-nitroaniline is sourced from PubChem (CID 62193923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).