3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol

C17H20N2O3 — CID 133400193

IUPAC3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol
SMILESCc1ccc(NC(C)C(O)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O3/c1-12-8-9-15(16(10-12)19(21)22)18-13(2)17(20)11-14-6-4-3-5-7-14/h3-10,13,17-18,20H,11H2,1-2H3
InChIKeyQJTAMBFUWUNHCH-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.31
Rot. Bonds6

About 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol

3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol (PubChem CID 133400193) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol.

Molecular Properties

Compound Name3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol
PubChem CID133400193
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol
SMILESCc1ccc(NC(C)C(O)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O3/c1-12-8-9-15(16(10-12)19(21)22)18-13(2)17(20)11-14-6-4-3-5-7-14/h3-10,13,17-18,20H,11H2,1-2H3
InChIKeyQJTAMBFUWUNHCH-UHFFFAOYSA-N
XLogP3.31
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
CID 133400322
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
CID 103720934
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline
CID 113489778
2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 104757432
5-methyl-3-nitro-N-(1-phenylpropan-2-yl)pyridin-2-amine
CID 66279610
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
CID 133300983
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
CID 156674405

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol?
The IUPAC name of 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol (CID 133400193) is 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol.
What is the SMILES notation for 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol?
The canonical SMILES for 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol is Cc1ccc(NC(C)C(O)Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol?
The InChIKey is QJTAMBFUWUNHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12-8-9-15(16(10-12)19(21)22)18-13(2)17(20)11-14-6-4-3-5-7-14/h3-10,13,17-18,20H,11H2,1-2H3.
What are the key properties of 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol?
3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol has a molecular weight of 300.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol is sourced from PubChem (CID 133400193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).