4-[1-(2-methyl-4-nitroanilino)ethyl]phenol

C15H16N2O3 — CID 43719950

IUPAC4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(O)cc1
InChIInChI=1S/C15H16N2O3/c1-10-9-13(17(19)20)5-8-15(10)16-11(2)12-3-6-14(18)7-4-12/h3-9,11,16,18H,1-2H3
InChIKeyGCAVPKFDMWZWIG-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.78
Rot. Bonds4

About 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol

4-[1-(2-methyl-4-nitroanilino)ethyl]phenol (PubChem CID 43719950) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol.

Molecular Properties

Compound Name4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
PubChem CID43719950
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(O)cc1
InChIInChI=1S/C15H16N2O3/c1-10-9-13(17(19)20)5-8-15(10)16-11(2)12-3-6-14(18)7-4-12/h3-9,11,16,18H,1-2H3
InChIKeyGCAVPKFDMWZWIG-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

N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43785875
2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486870
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226863
3-[1-(4-nitrophenyl)ethylamino]phenol
CID 43297394
3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
N-(1-cyclopentylethyl)-2-methyl-4-nitroaniline
CID 62632277
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol?
The IUPAC name of 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol (CID 43719950) is 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol.
What is the SMILES notation for 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol?
The canonical SMILES for 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol is Cc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol?
The InChIKey is GCAVPKFDMWZWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-9-13(17(19)20)5-8-15(10)16-11(2)12-3-6-14(18)7-4-12/h3-9,11,16,18H,1-2H3.
What are the key properties of 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol?
4-[1-(2-methyl-4-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 4-[1-(2-methyl-4-nitroanilino)ethyl]phenol is sourced from PubChem (CID 43719950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).