3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine

C19H24N2O4 — CID 170866225

IUPAC3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc(CCCN(C)C)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H24N2O4/c1-20(2)12-6-7-15-10-11-18(24-3)16(13-15)14-25-19-9-5-4-8-17(19)21(22)23/h4-5,8-11,13H,6-7,12,14H2,1-3H3
InChIKeyMKMNVHDWEDMXTJ-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.68
Rot. Bonds9

About 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine

3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine (PubChem CID 170866225) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
PubChem CID170866225
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc(CCCN(C)C)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H24N2O4/c1-20(2)12-6-7-15-10-11-18(24-3)16(13-15)14-25-19-9-5-4-8-17(19)21(22)23/h4-5,8-11,13H,6-7,12,14H2,1-3H3
InChIKeyMKMNVHDWEDMXTJ-UHFFFAOYSA-N
XLogP3.68
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.68
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-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866290
N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-2-(2-nitrophenoxy)acetamide
CID 17417729
3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 170865479
3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]propan-1-amine
CID 165355065
3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865199
3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170865873
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
CID 9311779
(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559201
methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723752
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496190
1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine
CID 170863483

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine (CID 170866225) is 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine is COc1ccc(CCCN(C)C)cc1COc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is MKMNVHDWEDMXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-20(2)12-6-7-15-10-11-18(24-3)16(13-15)14-25-19-9-5-4-8-17(19)21(22)23/h4-5,8-11,13H,6-7,12,14H2,1-3H3.
What are the key properties of 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine?
3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 344.41 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170866225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).