1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine

C15H15ClN2O3 — CID 62111941

IUPAC1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccccc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H15ClN2O3/c1-10(17-2)12-5-3-4-6-15(12)21-11-7-8-14(18(19)20)13(16)9-11/h3-10,17H,1-2H3
InChIKeySJWLXQSANVXIMF-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.32
Rot. Bonds5

About 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine

1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine (PubChem CID 62111941) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine
PubChem CID62111941
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccccc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H15ClN2O3/c1-10(17-2)12-5-3-4-6-15(12)21-11-7-8-14(18(19)20)13(16)9-11/h3-10,17H,1-2H3
InChIKeySJWLXQSANVXIMF-UHFFFAOYSA-N
XLogP4.32
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.32
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-[2-(4-chloro-3-ethylphenoxy)phenyl]-N-methylethanamine
CID 43286020
1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine
CID 65430547
1-chloro-2-(chloromethyl)-3-(3-chloro-4-nitrophenoxy)benzene
CID 63566974
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
(1S)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201808
(1R)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanamine
CID 103201771
1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 62124387
1-[2-(3-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 62337869
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
CID 114881660
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine (CID 62111941) is 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine is CNC(C)c1ccccc1Oc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine?
The InChIKey is SJWLXQSANVXIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10(17-2)12-5-3-4-6-15(12)21-11-7-8-14(18(19)20)13(16)9-11/h3-10,17H,1-2H3.
What are the key properties of 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine?
1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine has a molecular weight of 306.75 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 62111941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).