3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine

C19H23FN2O4 — CID 170866290

IUPAC3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc(CCCN(C)C)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23FN2O4/c1-21(2)10-4-5-14-6-9-18(25-3)15(11-14)13-26-19-12-16(20)7-8-17(19)22(23)24/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyACMOOKPYOAWJNM-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.82
Rot. Bonds9

About 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine

3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine (PubChem CID 170866290) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine
PubChem CID170866290
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc(CCCN(C)C)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23FN2O4/c1-21(2)10-4-5-14-6-9-18(25-3)15(11-14)13-26-19-12-16(20)7-8-17(19)22(23)24/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyACMOOKPYOAWJNM-UHFFFAOYSA-N
XLogP3.82
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
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

3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 170866225
3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 170865479
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690970
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817
3-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866274
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
2-[(2,5-difluorophenyl)methoxy]-4-methyl-1-nitrobenzene
CID 112842745
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547300
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568948
ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 19630930

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine (CID 170866290) is 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine is COc1ccc(CCCN(C)C)cc1COc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is ACMOOKPYOAWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-21(2)10-4-5-14-6-9-18(25-3)15(11-14)13-26-19-12-16(20)7-8-17(19)22(23)24/h6-9,11-12H,4-5,10,13H2,1-3H3.
What are the key properties of 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine?
3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 362.40 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170866290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).