1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine

C14H22N2O4 — CID 103032711

IUPAC1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OCCC(C)(C)OC
InChIInChI=1S/C14H22N2O4/c1-14(2,19-4)7-8-20-13-6-5-12(16(17)18)9-11(13)10-15-3/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyTWVAEPRAFXUOOU-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.51
Rot. Bonds8

About 1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine

1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine (PubChem CID 103032711) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
PubChem CID103032711
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OCCC(C)(C)OC
InChIInChI=1S/C14H22N2O4/c1-14(2,19-4)7-8-20-13-6-5-12(16(17)18)9-11(13)10-15-3/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyTWVAEPRAFXUOOU-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

N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
CID 103032712
N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine
CID 115942201
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751
N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493931
4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216
N-[[2-(2-ethoxyethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056250
2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805010
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine (CID 103032711) is 1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine is CNCc1cc([N+](=O)[O-])ccc1OCCC(C)(C)OC.
What is the InChIKey of 1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine?
The InChIKey is TWVAEPRAFXUOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,19-4)7-8-20-13-6-5-12(16(17)18)9-11(13)10-15-3/h5-6,9,15H,7-8,10H2,1-4H3.
What are the key properties of 1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine?
1-[2-(3-methoxy-3-methylbutoxy)-5-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-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine is sourced from PubChem (CID 103032711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).