3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline

C14H12Cl2N2O2 — CID 43080349

IUPAC3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCC(Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12Cl2N2O2/c1-9(10-3-2-4-12(7-10)18(19)20)17-11-5-6-13(15)14(16)8-11/h2-9,17H,1H3
InChIKeyQKEWBVJDHDASOT-UHFFFAOYSA-N
MW311.17 g/mol
LogP5.07
Rot. Bonds4

About 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline

3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 43080349) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID43080349
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCC(Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12Cl2N2O2/c1-9(10-3-2-4-12(7-10)18(19)20)17-11-5-6-13(15)14(16)8-11/h2-9,17H,1H3
InChIKeyQKEWBVJDHDASOT-UHFFFAOYSA-N
XLogP5.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.17
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107270493
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
3,4-dichloro-N-(1-phenylethyl)aniline
CID 43082168
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
3,4-dichloro-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43096359
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline (CID 43080349) is 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline is CC(Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is QKEWBVJDHDASOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-9(10-3-2-4-12(7-10)18(19)20)17-11-5-6-13(15)14(16)8-11/h2-9,17H,1H3.
What are the key properties of 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline?
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline has a molecular weight of 311.17 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43080349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).