1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine

C13H20N2O4 — CID 81154560

IUPAC1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
SMILESCCC(COC)NCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-4-11(9-18-2)14-8-10-5-12(15(16)17)7-13(6-10)19-3/h5-7,11,14H,4,8-9H2,1-3H3
InChIKeyKGTKHNQVXXBKPP-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.12
Rot. Bonds8

About 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine

1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine (PubChem CID 81154560) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
PubChem CID81154560
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
SMILESCCC(COC)NCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-4-11(9-18-2)14-8-10-5-12(15(16)17)7-13(6-10)19-3/h5-7,11,14H,4,8-9H2,1-3H3
InChIKeyKGTKHNQVXXBKPP-UHFFFAOYSA-N
XLogP2.12
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.12
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-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
CID 81145807
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
CID 81150215
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
N-ethyl-1-(3-methoxy-5-nitrophenyl)-2-methylpentan-3-amine
CID 81154436
(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81401088
N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
CID 81155058
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81392926
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103993445
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine?
The IUPAC name of 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine (CID 81154560) is 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine.
What is the SMILES notation for 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine?
The canonical SMILES for 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine is CCC(COC)NCc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine?
The InChIKey is KGTKHNQVXXBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-11(9-18-2)14-8-10-5-12(15(16)17)7-13(6-10)19-3/h5-7,11,14H,4,8-9H2,1-3H3.
What are the key properties of 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine?
1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine has a molecular weight of 268.31 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine is sourced from PubChem (CID 81154560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).