N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline

C16H18N2O3 — CID 43719782

IUPACN-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline
SMILESCCOc1ccccc1C(C)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-3-21-16-7-5-4-6-15(16)12(2)17-13-8-10-14(11-9-13)18(19)20/h4-12,17H,3H2,1-2H3
InChIKeySCRWNGYBGMKMSS-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.17
Rot. Bonds6

About N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline

N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline (PubChem CID 43719782) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline
PubChem CID43719782
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline
SMILESCCOc1ccccc1C(C)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-3-21-16-7-5-4-6-15(16)12(2)17-13-8-10-14(11-9-13)18(19)20/h4-12,17H,3H2,1-2H3
InChIKeySCRWNGYBGMKMSS-UHFFFAOYSA-N
XLogP4.17
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.17
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

N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 43190017
2-ethoxy-N-(4-nitrophenyl)aniline
CID 4763832
N-[1-(2-ethoxyphenyl)ethyl]-4-methylsulfanylaniline
CID 43192292
4-[1-(2-ethoxyphenyl)ethylamino]benzamide
CID 43193018
N-[1-(2-ethoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43104673
4-chloro-N-[1-(2-ethoxyphenyl)ethyl]-3-methoxyaniline
CID 107620944
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196995
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
N'-[1-(2-ethoxy-5-methylphenyl)ethyl]-N-(4-nitrophenyl)oxamide
CID 108510472
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline?
The IUPAC name of N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline (CID 43719782) is N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline.
What is the SMILES notation for N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline?
The canonical SMILES for N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline is CCOc1ccccc1C(C)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline?
The InChIKey is SCRWNGYBGMKMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-21-16-7-5-4-6-15(16)12(2)17-13-8-10-14(11-9-13)18(19)20/h4-12,17H,3H2,1-2H3.
What are the key properties of N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline?
N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline has a molecular weight of 286.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline is sourced from PubChem (CID 43719782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).