2-(hexoxymethyl)-6-nitroaniline

C13H20N2O3 — CID 107352254

IUPAC2-(hexoxymethyl)-6-nitroaniline
SMILESCCCCCCOCc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H20N2O3/c1-2-3-4-5-9-18-10-11-7-6-8-12(13(11)14)15(16)17/h6-8H,2-5,9-10,14H2,1H3
InChIKeyVPTKDKUUKIBLGT-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.27
Rot. Bonds8

About 2-(hexoxymethyl)-6-nitroaniline

2-(hexoxymethyl)-6-nitroaniline (PubChem CID 107352254) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(hexoxymethyl)-6-nitroaniline.

Molecular Properties

Compound Name2-(hexoxymethyl)-6-nitroaniline
PubChem CID107352254
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(hexoxymethyl)-6-nitroaniline
SMILESCCCCCCOCc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H20N2O3/c1-2-3-4-5-9-18-10-11-7-6-8-12(13(11)14)15(16)17/h6-8H,2-5,9-10,14H2,1H3
InChIKeyVPTKDKUUKIBLGT-UHFFFAOYSA-N
XLogP3.27
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butoxyethoxymethyl)-6-nitroaniline
CID 107352236
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
2-nitro-6-[(4-propylphenoxy)methyl]aniline
CID 107352362
2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
CID 107352211
2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline
CID 107352414
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
[4-(hexoxymethyl)-2-nitrophenyl]hydrazine
CID 62245077
1-(hexoxymethyl)naphthalene
CID 18427527
4-(butoxymethyl)-2-nitroaniline
CID 62195712
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
1-[(2-nitrophenyl)methoxy]heptan-2-one
CID 70357345

Frequently Asked Questions

What is the IUPAC name of 2-(hexoxymethyl)-6-nitroaniline?
The IUPAC name of 2-(hexoxymethyl)-6-nitroaniline (CID 107352254) is 2-(hexoxymethyl)-6-nitroaniline.
What is the SMILES notation for 2-(hexoxymethyl)-6-nitroaniline?
The canonical SMILES for 2-(hexoxymethyl)-6-nitroaniline is CCCCCCOCc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-(hexoxymethyl)-6-nitroaniline?
The InChIKey is VPTKDKUUKIBLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-3-4-5-9-18-10-11-7-6-8-12(13(11)14)15(16)17/h6-8H,2-5,9-10,14H2,1H3.
What are the key properties of 2-(hexoxymethyl)-6-nitroaniline?
2-(hexoxymethyl)-6-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexoxymethyl)-6-nitroaniline is sourced from PubChem (CID 107352254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).