1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine

C15H15ClN2O3 — CID 63746767

IUPAC1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine
SMILESCC(N)c1ccc(OCc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O3/c1-10(17)11-5-7-12(8-6-11)21-9-13-14(16)3-2-4-15(13)18(19)20/h2-8,10H,9,17H2,1H3
InChIKeyKYGBPHYQRCOIIE-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.85
Rot. Bonds5

About 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine

1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine (PubChem CID 63746767) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine
PubChem CID63746767
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine
SMILESCC(N)c1ccc(OCc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O3/c1-10(17)11-5-7-12(8-6-11)21-9-13-14(16)3-2-4-15(13)18(19)20/h2-8,10H,9,17H2,1H3
InChIKeyKYGBPHYQRCOIIE-UHFFFAOYSA-N
XLogP3.85
TPSA78.39 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 ≤ 53.85
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-chloro-3-nitro-2-(phenoxymethyl)benzene
CID 64765077
1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
CID 60877871
1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol
CID 63745649
(1R)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethanamine
CID 63367550
1-[5-[(2-chloro-6-nitrophenyl)methoxy]-2-pyridinyl]-N-methylmethanamine
CID 79781811
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
CID 83232062
1-[4-[(2-chlorophenyl)methoxy]phenyl]ethanamine
CID 43189009
3-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 60722583
1,3-dichloro-2-[[4-(4-methylpentan-2-yl)phenoxy]methyl]benzene
CID 174342674
1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethanol
CID 43503639
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine?
The IUPAC name of 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine (CID 63746767) is 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine is CC(N)c1ccc(OCc2c(Cl)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine?
The InChIKey is KYGBPHYQRCOIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10(17)11-5-7-12(8-6-11)21-9-13-14(16)3-2-4-15(13)18(19)20/h2-8,10H,9,17H2,1H3.
What are the key properties of 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine?
1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine has a molecular weight of 306.75 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 63746767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).