2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol

C17H21N3O3 — CID 133356857

IUPAC2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol
SMILESCCN(CC(O)c1ccc(C)cc1)c1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O3/c1-4-19(11-16(21)14-7-5-12(2)6-8-14)17-15(20(22)23)9-13(3)10-18-17/h5-10,16,21H,4,11H2,1-3H3
InChIKeyPEZQQCBSVFKGTI-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.17
Rot. Bonds6

About 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol

2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol (PubChem CID 133356857) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol
PubChem CID133356857
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol
SMILESCCN(CC(O)c1ccc(C)cc1)c1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O3/c1-4-19(11-16(21)14-7-5-12(2)6-8-14)17-15(20(22)23)9-13(3)10-18-17/h5-10,16,21H,4,11H2,1-3H3
InChIKeyPEZQQCBSVFKGTI-UHFFFAOYSA-N
XLogP3.17
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

N'-ethyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 114900555
N-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 133384169
2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
CID 66280015
N-ethyl-5-methyl-3-nitro-N-(piperidin-2-ylmethyl)pyridin-2-amine
CID 106641900
N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 111758398
2-[2-methoxyethyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetic acid
CID 66280014
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511823
ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol
CID 56761858
2-[(6-chloropyrazin-2-yl)-ethylamino]-1-(4-methylphenyl)ethanol
CID 133403852

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol?
The IUPAC name of 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol (CID 133356857) is 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol?
The canonical SMILES for 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol is CCN(CC(O)c1ccc(C)cc1)c1ncc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol?
The InChIKey is PEZQQCBSVFKGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-19(11-16(21)14-7-5-12(2)6-8-14)17-15(20(22)23)9-13(3)10-18-17/h5-10,16,21H,4,11H2,1-3H3.
What are the key properties of 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol?
2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol has a molecular weight of 315.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 133356857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).