4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline

C15H15ClN2O3 — CID 107270493

IUPAC4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCOc1cc(NC(C)c2cccc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-10(11-4-3-5-13(8-11)18(19)20)17-12-6-7-14(16)15(9-12)21-2/h3-10,17H,1-2H3
InChIKeyUHXXOPKRGLOJJP-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.43
Rot. Bonds5

About 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline

4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 107270493) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID107270493
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCOc1cc(NC(C)c2cccc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-10(11-4-3-5-13(8-11)18(19)20)17-12-6-7-14(16)15(9-12)21-2/h3-10,17H,1-2H3
InChIKeyUHXXOPKRGLOJJP-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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

3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
4-chloro-3-methoxy-N-(1-phenylethyl)aniline
CID 107266476
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline (CID 107270493) is 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline is COc1cc(NC(C)c2cccc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is UHXXOPKRGLOJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10(11-4-3-5-13(8-11)18(19)20)17-12-6-7-14(16)15(9-12)21-2/h3-10,17H,1-2H3.
What are the key properties of 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline?
4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline has a molecular weight of 306.75 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 107270493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).