1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine

C12H18N2O4 — CID 64574065

IUPAC1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
SMILESCCC(C)(N)COc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-4-12(2,13)8-18-11-6-5-9(17-3)7-10(11)14(15)16/h5-7H,4,8,13H2,1-3H3
InChIKeyCBNXCLLWFFJXSQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.11
Rot. Bonds6

About 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine

1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine (PubChem CID 64574065) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
PubChem CID64574065
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
SMILESCCC(C)(N)COc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-4-12(2,13)8-18-11-6-5-9(17-3)7-10(11)14(15)16/h5-7H,4,8,13H2,1-3H3
InChIKeyCBNXCLLWFFJXSQ-UHFFFAOYSA-N
XLogP2.11
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide
CID 82999750
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
N-ethyl-2-(4-methoxy-2-nitrophenoxy)ethanamine
CID 29015980
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073654
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
CID 64573643
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
CID 8886693
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine?
The IUPAC name of 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine (CID 64574065) is 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine?
The canonical SMILES for 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine is CCC(C)(N)COc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine?
The InChIKey is CBNXCLLWFFJXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-12(2,13)8-18-11-6-5-9(17-3)7-10(11)14(15)16/h5-7H,4,8,13H2,1-3H3.
What are the key properties of 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine?
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine has a molecular weight of 254.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine is sourced from PubChem (CID 64574065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).