(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol

C14H15N3O3 — CID 97325892

IUPAC(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
SMILESCc1cc(NC[C@@H](O)c2ccncc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3/c1-10-8-12(2-3-13(10)17(19)20)16-9-14(18)11-4-6-15-7-5-11/h2-8,14,16,18H,9H2,1H3/t14-/m1/s1
InChIKeyOEUIKRFMGBWJJK-CQSZACIVSA-N
MW273.29 g/mol
LogP2.44
Rot. Bonds5

About (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol

(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol (PubChem CID 97325892) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
PubChem CID97325892
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
SMILESCc1cc(NC[C@@H](O)c2ccncc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3/c1-10-8-12(2-3-13(10)17(19)20)16-9-14(18)11-4-6-15-7-5-11/h2-8,14,16,18H,9H2,1H3/t14-/m1/s1
InChIKeyOEUIKRFMGBWJJK-CQSZACIVSA-N
XLogP2.44
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol
CID 136559619
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
CID 107475161
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
CID 78895934
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol?
The IUPAC name of (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol (CID 97325892) is (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol.
What is the SMILES notation for (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol?
The canonical SMILES for (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol is Cc1cc(NC[C@@H](O)c2ccncc2)ccc1[N+](=O)[O-].
What is the InChIKey of (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol?
The InChIKey is OEUIKRFMGBWJJK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10-8-12(2-3-13(10)17(19)20)16-9-14(18)11-4-6-15-7-5-11/h2-8,14,16,18H,9H2,1H3/t14-/m1/s1.
What are the key properties of (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol?
(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol has a molecular weight of 273.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol is sourced from PubChem (CID 97325892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).