2-(3-methyl-5-nitroanilino)-1-phenylethanol

C15H16N2O3 — CID 115981217

IUPAC2-(3-methyl-5-nitroanilino)-1-phenylethanol
SMILESCc1cc(NCC(O)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O3/c1-11-7-13(9-14(8-11)17(19)20)16-10-15(18)12-5-3-2-4-6-12/h2-9,15-16,18H,10H2,1H3
InChIKeyXFZNZIMRFMKOEQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.05
Rot. Bonds5

About 2-(3-methyl-5-nitroanilino)-1-phenylethanol

2-(3-methyl-5-nitroanilino)-1-phenylethanol (PubChem CID 115981217) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(3-methyl-5-nitroanilino)-1-phenylethanol.

Molecular Properties

Compound Name2-(3-methyl-5-nitroanilino)-1-phenylethanol
PubChem CID115981217
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-(3-methyl-5-nitroanilino)-1-phenylethanol
SMILESCc1cc(NCC(O)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O3/c1-11-7-13(9-14(8-11)17(19)20)16-10-15(18)12-5-3-2-4-6-12/h2-9,15-16,18H,10H2,1H3
InChIKeyXFZNZIMRFMKOEQ-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

2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045
N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 115981556
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104592594
3-methyl-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484162
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitroanilino)-1-phenylethanol?
The IUPAC name of 2-(3-methyl-5-nitroanilino)-1-phenylethanol (CID 115981217) is 2-(3-methyl-5-nitroanilino)-1-phenylethanol.
What is the SMILES notation for 2-(3-methyl-5-nitroanilino)-1-phenylethanol?
The canonical SMILES for 2-(3-methyl-5-nitroanilino)-1-phenylethanol is Cc1cc(NCC(O)c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methyl-5-nitroanilino)-1-phenylethanol?
The InChIKey is XFZNZIMRFMKOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11-7-13(9-14(8-11)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-(3-methyl-5-nitroanilino)-1-phenylethanol?
2-(3-methyl-5-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-(3-methyl-5-nitroanilino)-1-phenylethanol is sourced from PubChem (CID 115981217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).