1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine

C14H22N2O4 — CID 103032761

IUPAC1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCCC(C)(C)OC)c1
InChIInChI=1S/C14H22N2O4/c1-14(2,19-4)7-8-20-13-9-11(10-15-3)5-6-12(13)16(17)18/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyXHJIRVCYDVMFFW-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.51
Rot. Bonds8

About 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine

1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine (PubChem CID 103032761) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
PubChem CID103032761
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCCC(C)(C)OC)c1
InChIInChI=1S/C14H22N2O4/c1-14(2,19-4)7-8-20-13-9-11(10-15-3)5-6-12(13)16(17)18/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyXHJIRVCYDVMFFW-UHFFFAOYSA-N
XLogP2.51
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.51
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

1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
CID 103032711
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
CID 103034156
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 79353177
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999725
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine (CID 103032761) is 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine is CNCc1ccc([N+](=O)[O-])c(OCCC(C)(C)OC)c1.
What is the InChIKey of 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine?
The InChIKey is XHJIRVCYDVMFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,19-4)7-8-20-13-9-11(10-15-3)5-6-12(13)16(17)18/h5-6,9,15H,7-8,10H2,1-4H3.
What are the key properties of 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine?
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine has a molecular weight of 282.34 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine is sourced from PubChem (CID 103032761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).