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

C15H15ClN2O3 — CID 43718767

IUPAC2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2cc([N+](=O)[O-])ccc2Cl)c(O)c1
InChIInChI=1S/C15H15ClN2O3/c1-9-3-5-12(15(19)7-9)10(2)17-14-8-11(18(20)21)4-6-13(14)16/h3-8,10,17,19H,1-2H3
InChIKeyUWZMDIIRIYJWGP-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.44
Rot. Bonds4

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

2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol (PubChem CID 43718767) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol
PubChem CID43718767
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2cc([N+](=O)[O-])ccc2Cl)c(O)c1
InChIInChI=1S/C15H15ClN2O3/c1-9-3-5-12(15(19)7-9)10(2)17-14-8-11(18(20)21)4-6-13(14)16/h3-8,10,17,19H,1-2H3
InChIKeyUWZMDIIRIYJWGP-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

5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol
CID 63066413
5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719554
2-chloro-N-[1-(2,5-difluorophenyl)ethyl]-5-nitroaniline
CID 43718912
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
CID 43168129
2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol
CID 43685734
2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881749
N-(2-chloro-5-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133160860
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486866
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129
2-[1-(2-chloro-4-methylanilino)ethyl]-5-fluorophenol
CID 63064776

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol (CID 43718767) is 2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol is Cc1ccc(C(C)Nc2cc([N+](=O)[O-])ccc2Cl)c(O)c1.
What is the InChIKey of 2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol?
The InChIKey is UWZMDIIRIYJWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-9-3-5-12(15(19)7-9)10(2)17-14-8-11(18(20)21)4-6-13(14)16/h3-8,10,17,19H,1-2H3.
What are the key properties of 2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol?
2-[1-(2-chloro-5-nitroanilino)ethyl]-5-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-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol is sourced from PubChem (CID 43718767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).