1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol

C17H20N2O4 — CID 133273463

IUPAC1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CNc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C17H20N2O4/c1-12-4-3-5-16(8-12)23-11-15(20)10-18-14-6-7-17(19(21)22)13(2)9-14/h3-9,15,18,20H,10-11H2,1-2H3
InChIKeyIISLHGIPIFENPA-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.06
Rot. Bonds7

About 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol

1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol (PubChem CID 133273463) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
PubChem CID133273463
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CNc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C17H20N2O4/c1-12-4-3-5-16(8-12)23-11-15(20)10-18-14-6-7-17(19(21)22)13(2)9-14/h3-9,15,18,20H,10-11H2,1-2H3
InChIKeyIISLHGIPIFENPA-UHFFFAOYSA-N
XLogP3.06
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.06
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-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
1-(3-bromoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60898164
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide
CID 94677634
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1362683
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
1-(4-fluorophenoxy)-3-(3-methylanilino)propan-2-ol
CID 60719889
1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60897286
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol
CID 107644730
1-(2-chloro-4-methylanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60900392

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol (CID 133273463) is 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OCC(O)CNc2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is IISLHGIPIFENPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12-4-3-5-16(8-12)23-11-15(20)10-18-14-6-7-17(19(21)22)13(2)9-14/h3-9,15,18,20H,10-11H2,1-2H3.
What are the key properties of 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol?
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 316.36 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 133273463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).