2-nitro-6-[(4-propylphenoxy)methyl]aniline

C16H18N2O3 — CID 107352362

IUPAC2-nitro-6-[(4-propylphenoxy)methyl]aniline
SMILESCCCc1ccc(OCc2cccc([N+](=O)[O-])c2N)cc1
InChIInChI=1S/C16H18N2O3/c1-2-4-12-7-9-14(10-8-12)21-11-13-5-3-6-15(16(13)17)18(19)20/h3,5-10H,2,4,11,17H2,1H3
InChIKeyWFWSSVPROPMBKS-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.71
Rot. Bonds6

About 2-nitro-6-[(4-propylphenoxy)methyl]aniline

2-nitro-6-[(4-propylphenoxy)methyl]aniline (PubChem CID 107352362) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-nitro-6-[(4-propylphenoxy)methyl]aniline.

Molecular Properties

Compound Name2-nitro-6-[(4-propylphenoxy)methyl]aniline
PubChem CID107352362
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-nitro-6-[(4-propylphenoxy)methyl]aniline
SMILESCCCc1ccc(OCc2cccc([N+](=O)[O-])c2N)cc1
InChIInChI=1S/C16H18N2O3/c1-2-4-12-7-9-14(10-8-12)21-11-13-5-3-6-15(16(13)17)18(19)20/h3,5-10H,2,4,11,17H2,1H3
InChIKeyWFWSSVPROPMBKS-UHFFFAOYSA-N
XLogP3.71
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.71
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

2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
CID 107352365
2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
CID 107352316
2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol
CID 103844529
2-(2-butoxyethoxymethyl)-6-nitroaniline
CID 107352236
2-(hexoxymethyl)-6-nitroaniline
CID 107352254
1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
CID 60877871
2-[(2-amino-3-nitrophenyl)methoxy]benzamide
CID 107352179
N-methyl-4-[(2-nitrophenyl)methoxy]aniline
CID 61027197
[2-nitro-6-(phenoxymethyl)phenyl]hydrazine
CID 107353309
2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348730
2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
CID 107352443

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(4-propylphenoxy)methyl]aniline?
The IUPAC name of 2-nitro-6-[(4-propylphenoxy)methyl]aniline (CID 107352362) is 2-nitro-6-[(4-propylphenoxy)methyl]aniline.
What is the SMILES notation for 2-nitro-6-[(4-propylphenoxy)methyl]aniline?
The canonical SMILES for 2-nitro-6-[(4-propylphenoxy)methyl]aniline is CCCc1ccc(OCc2cccc([N+](=O)[O-])c2N)cc1.
What is the InChIKey of 2-nitro-6-[(4-propylphenoxy)methyl]aniline?
The InChIKey is WFWSSVPROPMBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-4-12-7-9-14(10-8-12)21-11-13-5-3-6-15(16(13)17)18(19)20/h3,5-10H,2,4,11,17H2,1H3.
What are the key properties of 2-nitro-6-[(4-propylphenoxy)methyl]aniline?
2-nitro-6-[(4-propylphenoxy)methyl]aniline has a molecular weight of 286.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(4-propylphenoxy)methyl]aniline is sourced from PubChem (CID 107352362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).