2-(4-methyl-3-nitroanilino)-1-phenylethanol

C15H16N2O3 — CID 60720529

IUPAC2-(4-methyl-3-nitroanilino)-1-phenylethanol
SMILESCc1ccc(NCC(O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-11-7-8-13(9-14(11)17(19)20)16-10-15(18)12-5-3-2-4-6-12/h2-9,15-16,18H,10H2,1H3
InChIKeyPOTNQQUKSCRJMG-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.05
Rot. Bonds5

About 2-(4-methyl-3-nitroanilino)-1-phenylethanol

2-(4-methyl-3-nitroanilino)-1-phenylethanol (PubChem CID 60720529) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(4-methyl-3-nitroanilino)-1-phenylethanol.

Molecular Properties

Compound Name2-(4-methyl-3-nitroanilino)-1-phenylethanol
PubChem CID60720529
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-(4-methyl-3-nitroanilino)-1-phenylethanol
SMILESCc1ccc(NCC(O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-11-7-8-13(9-14(11)17(19)20)16-10-15(18)12-5-3-2-4-6-12/h2-9,15-16,18H,10H2,1H3
InChIKeyPOTNQQUKSCRJMG-UHFFFAOYSA-N
XLogP3.05
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.05
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

3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
CID 97325892
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
ethane;N-(4-methyl-3-nitrophenyl)-2,2-diphenylacetamide
CID 143201282
4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
CID 63540997
2-[(6-methyl-3-nitro-2-pyridinyl)amino]-1-phenylethanol
CID 81138787
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitroanilino)-1-phenylethanol?
The IUPAC name of 2-(4-methyl-3-nitroanilino)-1-phenylethanol (CID 60720529) is 2-(4-methyl-3-nitroanilino)-1-phenylethanol.
What is the SMILES notation for 2-(4-methyl-3-nitroanilino)-1-phenylethanol?
The canonical SMILES for 2-(4-methyl-3-nitroanilino)-1-phenylethanol is Cc1ccc(NCC(O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methyl-3-nitroanilino)-1-phenylethanol?
The InChIKey is POTNQQUKSCRJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11-7-8-13(9-14(11)17(19)20)16-10-15(18)12-5-3-2-4-6-12/h2-9,15-16,18H,10H2,1H3.
What are the key properties of 2-(4-methyl-3-nitroanilino)-1-phenylethanol?
2-(4-methyl-3-nitroanilino)-1-phenylethanol has a molecular weight of 272.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitroanilino)-1-phenylethanol is sourced from PubChem (CID 60720529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).