1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol

C13H20N2O4 — CID 106290807

IUPAC1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-4-5-13(2,16)9-14-10-6-11(15(17)18)8-12(7-10)19-3/h6-8,14,16H,4-5,9H2,1-3H3
InChIKeyMKUWFEVVJQDVBP-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.57
Rot. Bonds7

About 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol

1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol (PubChem CID 106290807) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
PubChem CID106290807
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-4-5-13(2,16)9-14-10-6-11(15(17)18)8-12(7-10)19-3/h6-8,14,16H,4-5,9H2,1-3H3
InChIKeyMKUWFEVVJQDVBP-UHFFFAOYSA-N
XLogP2.57
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.57
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-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
CID 106253883
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol
CID 106290754
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
CID 80737861
2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
CID 107866172

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol?
The IUPAC name of 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol (CID 106290807) is 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol.
What is the SMILES notation for 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol?
The canonical SMILES for 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol is CCCC(C)(O)CNc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol?
The InChIKey is MKUWFEVVJQDVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-5-13(2,16)9-14-10-6-11(15(17)18)8-12(7-10)19-3/h6-8,14,16H,4-5,9H2,1-3H3.
What are the key properties of 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol?
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol is sourced from PubChem (CID 106290807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).