4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol

C13H20N2O3 — CID 103696584

IUPAC4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
SMILESCc1cc(NC(CCO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9(2)12(6-7-16)14-11-4-5-13(15(17)18)10(3)8-11/h4-5,8-9,12,14,16H,6-7H2,1-3H3
InChIKeyPDBFGPJAEQCEEZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.72
Rot. Bonds6

About 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol

4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol (PubChem CID 103696584) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
PubChem CID103696584
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
SMILESCc1cc(NC(CCO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9(2)12(6-7-16)14-11-4-5-13(15(17)18)10(3)8-11/h4-5,8-9,12,14,16H,6-7H2,1-3H3
InChIKeyPDBFGPJAEQCEEZ-UHFFFAOYSA-N
XLogP2.72
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.72
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

(3R)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775345
(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775344
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
3-methyl-N-(4-methylsulfanylbutan-2-yl)-4-nitroaniline
CID 113238893
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
N-hex-5-en-2-yl-3-methyl-4-nitroaniline
CID 104655675
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
2-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350723
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
CID 115886103
(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol?
The IUPAC name of 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol (CID 103696584) is 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol.
What is the SMILES notation for 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol?
The canonical SMILES for 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol is Cc1cc(NC(CCO)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol?
The InChIKey is PDBFGPJAEQCEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)12(6-7-16)14-11-4-5-13(15(17)18)10(3)8-11/h4-5,8-9,12,14,16H,6-7H2,1-3H3.
What are the key properties of 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol?
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol is sourced from PubChem (CID 103696584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).