1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine

C16H18N2O3 — CID 115995653

IUPAC1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
SMILESCCC(N)c1ccccc1Oc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-3-13(17)12-8-4-5-9-14(12)21-15-10-6-7-11(2)16(15)18(19)20/h4-10,13H,3,17H2,1-2H3
InChIKeyHSZBAGVMCBZZKZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.11
Rot. Bonds5

About 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine

1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine (PubChem CID 115995653) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
PubChem CID115995653
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
SMILESCCC(N)c1ccccc1Oc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-3-13(17)12-8-4-5-9-14(12)21-15-10-6-7-11(2)16(15)18(19)20/h4-10,13H,3,17H2,1-2H3
InChIKeyHSZBAGVMCBZZKZ-UHFFFAOYSA-N
XLogP4.11
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059
1-[2-(2-methylphenoxy)phenyl]propan-1-amine
CID 112678413
(1R)-1-[2-(2-fluoro-3-methylphenoxy)phenyl]propan-1-amine
CID 107658799
1-[2-(4-nitrophenoxy)phenyl]propan-1-amine
CID 115995641
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
CID 103959439
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
CID 115995697
(1S)-1-[2-(2-fluoro-4-nitrophenoxy)phenyl]propan-1-amine
CID 103959346
(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine
CID 103959372
(1S)-1-[2-(2,3,5-trimethylphenoxy)phenyl]propan-1-amine
CID 103959280
1-[2-(2-bromophenoxy)phenyl]propan-1-amine
CID 112678376

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine?
The IUPAC name of 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine (CID 115995653) is 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine.
What is the SMILES notation for 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine?
The canonical SMILES for 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine is CCC(N)c1ccccc1Oc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine?
The InChIKey is HSZBAGVMCBZZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-13(17)12-8-4-5-9-14(12)21-15-10-6-7-11(2)16(15)18(19)20/h4-10,13H,3,17H2,1-2H3.
What are the key properties of 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine?
1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine has a molecular weight of 286.33 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine is sourced from PubChem (CID 115995653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).