1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene

C22H23NO3 — CID 71242568

IUPAC1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene
SMILESCC(OCc1cccc2ccccc12)C(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23NO3/c1-16(22(2,3)19-11-13-20(14-12-19)23(24)25)26-15-18-9-6-8-17-7-4-5-10-21(17)18/h4-14,16H,15H2,1-3H3
InChIKeyOALIWXWFRVABTH-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.63
Rot. Bonds6

About 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene

1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene (PubChem CID 71242568) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene.

Molecular Properties

Compound Name1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene
PubChem CID71242568
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene
SMILESCC(OCc1cccc2ccccc12)C(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23NO3/c1-16(22(2,3)19-11-13-20(14-12-19)23(24)25)26-15-18-9-6-8-17-7-4-5-10-21(17)18/h4-14,16H,15H2,1-3H3
InChIKeyOALIWXWFRVABTH-UHFFFAOYSA-N
XLogP5.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
(2S)-2-(naphthalen-1-ylmethoxy)propanoic acid
CID 104876043
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
CID 10452192
1-(pentan-2-yloxymethyl)naphthalene
CID 174371768
[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate
CID 10522777
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
CID 55353964
N-[(1R)-1-naphthalen-1-ylethyl]-1-(4-nitrophenyl)methanimine
CID 14974267
1-methyl-4-nitrobenzene;3-methylphenanthrene
CID 91179240
N-(1-naphthalen-1-ylpropyl)-4-nitroaniline
CID 71561876
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
1-(hexan-2-yloxymethyl)naphthalene
CID 126552542

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene?
The IUPAC name of 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene (CID 71242568) is 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene.
What is the SMILES notation for 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene?
The canonical SMILES for 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene is CC(OCc1cccc2ccccc12)C(C)(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene?
The InChIKey is OALIWXWFRVABTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-16(22(2,3)19-11-13-20(14-12-19)23(24)25)26-15-18-9-6-8-17-7-4-5-10-21(17)18/h4-14,16H,15H2,1-3H3.
What are the key properties of 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene?
1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene has a molecular weight of 349.43 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene is sourced from PubChem (CID 71242568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).