1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone

C13H18N2O4 — CID 104529655

IUPAC1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
SMILESCOCCCN(C)c1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-10(16)12-6-5-11(9-13(12)15(17)18)14(2)7-4-8-19-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXFIMONPNQRGQET-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.27
Rot. Bonds7

About 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone

1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone (PubChem CID 104529655) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
PubChem CID104529655
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
SMILESCOCCCN(C)c1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-10(16)12-6-5-11(9-13(12)15(17)18)14(2)7-4-8-19-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXFIMONPNQRGQET-UHFFFAOYSA-N
XLogP2.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
CID 113419658
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463
2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63008083
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580
1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
CID 104529552
4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63008756
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone (CID 104529655) is 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone is COCCCN(C)c1ccc(C(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone?
The InChIKey is XFIMONPNQRGQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(16)12-6-5-11(9-13(12)15(17)18)14(2)7-4-8-19-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone?
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone has a molecular weight of 266.30 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).