1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene

C16H17NO3 — CID 154265214

IUPAC1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
SMILESCc1ccc(OCCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO3/c1-13-4-10-16(11-5-13)20-12-2-3-14-6-8-15(9-7-14)17(18)19/h4-11H,2-3,12H2,1H3
InChIKeyJFIPSNSTOXLEBO-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.91
Rot. Bonds6

About 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene

1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene (PubChem CID 154265214) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene.

Molecular Properties

Compound Name1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
PubChem CID154265214
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
SMILESCc1ccc(OCCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO3/c1-13-4-10-16(11-5-13)20-12-2-3-14-6-8-15(9-7-14)17(18)19/h4-11H,2-3,12H2,1H3
InChIKeyJFIPSNSTOXLEBO-UHFFFAOYSA-N
XLogP3.91
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride
CID 125468079
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
1-nitro-4-octadecoxybenzene
CID 4258205
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine
CID 23294237
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene?
The IUPAC name of 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene (CID 154265214) is 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene.
What is the SMILES notation for 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene?
The canonical SMILES for 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene is Cc1ccc(OCCCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene?
The InChIKey is JFIPSNSTOXLEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-13-4-10-16(11-5-13)20-12-2-3-14-6-8-15(9-7-14)17(18)19/h4-11H,2-3,12H2,1H3.
What are the key properties of 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene?
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene has a molecular weight of 271.32 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene is sourced from PubChem (CID 154265214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).