2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol

C15H15ClN2O3 — CID 43686129

IUPAC2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-9-3-6-15(19)12(7-9)10(2)17-13-8-11(16)4-5-14(13)18(20)21/h3-8,10,17,19H,1-2H3
InChIKeyAKOJBMVWFBCVGK-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.44
Rot. Bonds4

About 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol

2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol (PubChem CID 43686129) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
PubChem CID43686129
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-9-3-6-15(19)12(7-9)10(2)17-13-8-11(16)4-5-14(13)18(20)21/h3-8,10,17,19H,1-2H3
InChIKeyAKOJBMVWFBCVGK-UHFFFAOYSA-N
XLogP4.44
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
CID 81270628
N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
CID 115912334
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
CID 43217989
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042
2-[1-(3-chloroanilino)ethyl]-4-methylphenol
CID 43504663
5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719554

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol?
The IUPAC name of 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol (CID 43686129) is 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol is Cc1ccc(O)c(C(C)Nc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol?
The InChIKey is AKOJBMVWFBCVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-9-3-6-15(19)12(7-9)10(2)17-13-8-11(16)4-5-14(13)18(20)21/h3-8,10,17,19H,1-2H3.
What are the key properties of 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol?
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol has a molecular weight of 306.75 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol is sourced from PubChem (CID 43686129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).