2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine

C15H16N2O4 — CID 80742831

IUPAC2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine
SMILESCOc1cc(Oc2ccc(CCN)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c1-20-14-8-12(17(18)19)9-15(10-14)21-13-4-2-11(3-5-13)6-7-16/h2-5,8-10H,6-7,16H2,1H3
InChIKeyBTQACPCWRLNHAX-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.90
Rot. Bonds6

About 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine

2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine (PubChem CID 80742831) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine
PubChem CID80742831
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine
SMILESCOc1cc(Oc2ccc(CCN)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c1-20-14-8-12(17(18)19)9-15(10-14)21-13-4-2-11(3-5-13)6-7-16/h2-5,8-10H,6-7,16H2,1H3
InChIKeyBTQACPCWRLNHAX-UHFFFAOYSA-N
XLogP2.90
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
2-[4-[(4-nitro-2-pyridinyl)oxy]phenyl]ethanamine
CID 65362426
1-methoxy-3-[2-(4-methoxyphenyl)ethyl]-5-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]benzene
CID 172871171
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509
1,3-bis(4-iodophenoxy)-5-nitrobenzene
CID 3092167
1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 155317218
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
3-methoxy-5-(4-propylphenoxy)aniline
CID 80749252
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
2-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]ethanamine;hydrochloride
CID 11666965

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine (CID 80742831) is 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine is COc1cc(Oc2ccc(CCN)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine?
The InChIKey is BTQACPCWRLNHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-20-14-8-12(17(18)19)9-15(10-14)21-13-4-2-11(3-5-13)6-7-16/h2-5,8-10H,6-7,16H2,1H3.
What are the key properties of 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine?
2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine has a molecular weight of 288.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 80742831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).