1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine

C16H18N2O3 — CID 60877871

IUPAC1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
SMILESCc1c(COc2ccc(C(C)N)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11-14(4-3-5-16(11)18(19)20)10-21-15-8-6-13(7-9-15)12(2)17/h3-9,12H,10,17H2,1-2H3
InChIKeyMEVLARHDHXOSAN-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.50
Rot. Bonds5

About 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine

1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine (PubChem CID 60877871) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
PubChem CID60877871
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
SMILESCc1c(COc2ccc(C(C)N)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11-14(4-3-5-16(11)18(19)20)10-21-15-8-6-13(7-9-15)12(2)17/h3-9,12H,10,17H2,1-2H3
InChIKeyMEVLARHDHXOSAN-UHFFFAOYSA-N
XLogP3.50
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine
CID 63746767
2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol
CID 103844529
(1S)-1-[3-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 63367375
(1R)-1-[3-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 78937008
(1R)-1-[4-[(2-fluoro-3-nitrophenyl)methoxy]phenyl]ethanol
CID 107349867
1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
CID 43509493
1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
CID 43509189
(1S)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethanamine
CID 78933581
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
CID 115956758
1-[4-[(2-chlorophenyl)methoxy]phenyl]ethanamine
CID 43189009
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine?
The IUPAC name of 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine (CID 60877871) is 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine is Cc1c(COc2ccc(C(C)N)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine?
The InChIKey is MEVLARHDHXOSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-14(4-3-5-16(11)18(19)20)10-21-15-8-6-13(7-9-15)12(2)17/h3-9,12H,10,17H2,1-2H3.
What are the key properties of 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine?
1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine has a molecular weight of 286.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 60877871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).