3-[1-(4-methyl-3-nitroanilino)ethyl]phenol

C15H16N2O3 — CID 43718388

IUPAC3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
SMILESCc1ccc(NC(C)c2cccc(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-10-6-7-13(9-15(10)17(19)20)16-11(2)12-4-3-5-14(18)8-12/h3-9,11,16,18H,1-2H3
InChIKeyIYPAFEDHIGXEHB-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.78
Rot. Bonds4

About 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol

3-[1-(4-methyl-3-nitroanilino)ethyl]phenol (PubChem CID 43718388) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol.

Molecular Properties

Compound Name3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
PubChem CID43718388
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
SMILESCc1ccc(NC(C)c2cccc(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-10-6-7-13(9-15(10)17(19)20)16-11(2)12-4-3-5-14(18)8-12/h3-9,11,16,18H,1-2H3
InChIKeyIYPAFEDHIGXEHB-UHFFFAOYSA-N
XLogP3.78
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.78
H-Bond Donors ≤ 52
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

4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 107619228
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 51107792
3-[1-(4-nitrophenyl)ethylamino]phenol
CID 43297394
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol
CID 107707016
4-methyl-3-nitrophenol
CID 16271

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol?
The IUPAC name of 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol (CID 43718388) is 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol.
What is the SMILES notation for 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol?
The canonical SMILES for 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol is Cc1ccc(NC(C)c2cccc(O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol?
The InChIKey is IYPAFEDHIGXEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-6-7-13(9-15(10)17(19)20)16-11(2)12-4-3-5-14(18)8-12/h3-9,11,16,18H,1-2H3.
What are the key properties of 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol?
3-[1-(4-methyl-3-nitroanilino)ethyl]phenol has a molecular weight of 272.30 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methyl-3-nitroanilino)ethyl]phenol is sourced from PubChem (CID 43718388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).