4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline

C17H19ClN2O3 — CID 166558321

IUPAC4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline
SMILESCCc1cc(NCCOCc2ccccc2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H19ClN2O3/c1-2-14-10-16(17(20(21)22)11-15(14)18)19-8-9-23-12-13-6-4-3-5-7-13/h3-7,10-11,19H,2,8-9,12H2,1H3
InChIKeyYLHZCKARVHTSHW-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.44
Rot. Bonds8

About 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline

4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline (PubChem CID 166558321) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline.

Molecular Properties

Compound Name4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline
PubChem CID166558321
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline
SMILESCCc1cc(NCCOCc2ccccc2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H19ClN2O3/c1-2-14-10-16(17(20(21)22)11-15(14)18)19-8-9-23-12-13-6-4-3-5-7-13/h3-7,10-11,19H,2,8-9,12H2,1H3
InChIKeyYLHZCKARVHTSHW-UHFFFAOYSA-N
XLogP4.44
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-diazenyl-5-ethyl-N-(2-phenylmethoxyethyl)aniline
CID 176777997
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
N-(4-chloro-5-ethyl-2-nitrophenyl)acetamide
CID 119091094
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 114468581
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66079326
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline?
The IUPAC name of 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline (CID 166558321) is 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline.
What is the SMILES notation for 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline?
The canonical SMILES for 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline is CCc1cc(NCCOCc2ccccc2)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline?
The InChIKey is YLHZCKARVHTSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-2-14-10-16(17(20(21)22)11-15(14)18)19-8-9-23-12-13-6-4-3-5-7-13/h3-7,10-11,19H,2,8-9,12H2,1H3.
What are the key properties of 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline?
4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline has a molecular weight of 334.80 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline is sourced from PubChem (CID 166558321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).