2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine

C11H14N2O3 — CID 103066976

IUPAC2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CN)COc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O3/c1-8(6-12)7-16-10-5-3-4-9(2)11(10)13(14)15/h3-5H,1,6-7,12H2,2H3
InChIKeyHUPWWGAJVHWHPE-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.80
Rot. Bonds5

About 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine

2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine (PubChem CID 103066976) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
PubChem CID103066976
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CN)COc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O3/c1-8(6-12)7-16-10-5-3-4-9(2)11(10)13(14)15/h3-5H,1,6-7,12H2,2H3
InChIKeyHUPWWGAJVHWHPE-UHFFFAOYSA-N
XLogP1.80
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
4-(3-methyl-2-nitrophenoxy)but-2-en-1-amine
CID 77110817
3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77005597
4-(3-methyl-2-nitrophenoxy)butanimidamide
CID 54915665
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
CID 61075343
2-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77076354

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine?
The IUPAC name of 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine (CID 103066976) is 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine is C=C(CN)COc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine?
The InChIKey is HUPWWGAJVHWHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8(6-12)7-16-10-5-3-4-9(2)11(10)13(14)15/h3-5H,1,6-7,12H2,2H3.
What are the key properties of 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine?
2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine has a molecular weight of 222.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103066976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).