1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol

C17H21N3O4 — CID 12991201

IUPAC1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol
SMILESCc1nc(Oc2ccccc2)c([N+](=O)[O-])c(NCC(C)(C)O)c1C
InChIInChI=1S/C17H21N3O4/c1-11-12(2)19-16(24-13-8-6-5-7-9-13)15(20(22)23)14(11)18-10-17(3,4)21/h5-9,21H,10H2,1-4H3,(H,18,19)
InChIKeyMJJFSQHTDGUNFQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.58
Rot. Bonds6

About 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol

1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol (PubChem CID 12991201) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol
PubChem CID12991201
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol
SMILESCc1nc(Oc2ccccc2)c([N+](=O)[O-])c(NCC(C)(C)O)c1C
InChIInChI=1S/C17H21N3O4/c1-11-12(2)19-16(24-13-8-6-5-7-9-13)15(20(22)23)14(11)18-10-17(3,4)21/h5-9,21H,10H2,1-4H3,(H,18,19)
InChIKeyMJJFSQHTDGUNFQ-UHFFFAOYSA-N
XLogP3.58
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxybutan-2-yl)-6-methyl-3-nitro-2-[4-(trifluoromethoxy)phenoxy]pyridin-4-amine
CID 21912244
(1-Ethyl-propyl)-[6-methyl-3-nitro-2-(2,4,6-trimethyl-phenoxy)-pyridin-4-yl]-amine
CID 9841694
Tert-butyl 4-[(2,3-dimethyl-5-nitro-6-phenoxypyridin-4-yl)amino]butylcarbamate
CID 12109125
Tert-butyl 4-[(3-amino-5,6-dimethyl-2-phenoxypyridin-4-yl)amino]butylcarbamate
CID 12109126
1-[(3-Amino-5,6-dimethyl-2-phenoxypyridin-4-yl)amino]-2-methylpropan-2-ol
CID 12991202
N-(1-methoxybutan-2-yl)-2-(4-methoxy-2,6-dimethylphenoxy)-6-methyl-3-nitropyridin-4-amine
CID 21912029
3-[(5-Amino-2,3-dimethyl-6-phenoxy-4-pyridinyl)amino]butanoic acid
CID 21912871
(2,3-Dimethyl-5-nitro-6-phenoxypyridin-4-yl)-[2-(pyridin-4-ylmethoxy)ethyl]amine
CID 21912879
3-N-(5-chloropentyl)-5,6-dimethyl-2-phenoxypyridine-3,4-diamine
CID 21912916
[2-(Benzyloxy)ethyl](6-methyl-3-nitro-2-phenoxy-pyridin-4-yl)amine
CID 21912946
2,3-dimethyl-5-nitro-6-phenoxy-N-(2-phenoxyethyl)pyridin-4-amine
CID 21913050
N-(5-chloropentyl)-2,3-dimethyl-5-nitro-6-phenoxypyridin-4-amine
CID 21913056

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol (CID 12991201) is 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol is Cc1nc(Oc2ccccc2)c([N+](=O)[O-])c(NCC(C)(C)O)c1C.
What is the InChIKey of 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol?
The InChIKey is MJJFSQHTDGUNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-12(2)19-16(24-13-8-6-5-7-9-13)15(20(22)23)14(11)18-10-17(3,4)21/h5-9,21H,10H2,1-4H3,(H,18,19).
What are the key properties of 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol?
1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol has a molecular weight of 331.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethyl-5-nitro-6-phenoxy-4-pyridinyl)amino]-2-methylpropan-2-ol is sourced from PubChem (CID 12991201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).