[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine

C14H13ClN2O4 — CID 114856709

IUPAC[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine
SMILESCOc1ccc(Oc2cc(Cl)ccc2CN)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O4/c1-20-11-4-5-13(12(7-11)17(18)19)21-14-6-10(15)3-2-9(14)8-16/h2-7H,8,16H2,1H3
InChIKeyWHYDOWZXPYPRPU-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.51
Rot. Bonds5

About [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine

[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine (PubChem CID 114856709) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine
PubChem CID114856709
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine
SMILESCOc1ccc(Oc2cc(Cl)ccc2CN)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O4/c1-20-11-4-5-13(12(7-11)17(18)19)21-14-6-10(15)3-2-9(14)8-16/h2-7H,8,16H2,1H3
InChIKeyWHYDOWZXPYPRPU-UHFFFAOYSA-N
XLogP3.51
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.51
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

[5-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanol
CID 114846138
[4-chloro-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
CID 114856723
[4-bromo-2-(5-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 102702893
2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
CID 102702832
[5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine
CID 114857139
[4-chloro-2-(3-methoxyphenoxy)phenyl]methanamine
CID 63082834
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine (CID 114856709) is [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine is COc1ccc(Oc2cc(Cl)ccc2CN)c([N+](=O)[O-])c1.
What is the InChIKey of [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine?
The InChIKey is WHYDOWZXPYPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-20-11-4-5-13(12(7-11)17(18)19)21-14-6-10(15)3-2-9(14)8-16/h2-7H,8,16H2,1H3.
What are the key properties of [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine?
[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine has a molecular weight of 308.72 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 114856709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).