2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol

C13H20N2O3 — CID 106158445

IUPAC2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
SMILESCc1ccc([N+](=O)[O-])cc1NCCCC(C)CO
InChIInChI=1S/C13H20N2O3/c1-10(9-16)4-3-7-14-13-8-12(15(17)18)6-5-11(13)2/h5-6,8,10,14,16H,3-4,7,9H2,1-2H3
InChIKeyUYVCYEHLSOZFMF-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.72
Rot. Bonds7

About 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol

2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol (PubChem CID 106158445) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
PubChem CID106158445
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
SMILESCc1ccc([N+](=O)[O-])cc1NCCCC(C)CO
InChIInChI=1S/C13H20N2O3/c1-10(9-16)4-3-7-14-13-8-12(15(17)18)6-5-11(13)2/h5-6,8,10,14,16H,3-4,7,9H2,1-2H3
InChIKeyUYVCYEHLSOZFMF-UHFFFAOYSA-N
XLogP2.72
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(3-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103858510
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
CID 47145443
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline
CID 113494064
N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
CID 62588847
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol?
The IUPAC name of 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol (CID 106158445) is 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol.
What is the SMILES notation for 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol?
The canonical SMILES for 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol is Cc1ccc([N+](=O)[O-])cc1NCCCC(C)CO.
What is the InChIKey of 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol?
The InChIKey is UYVCYEHLSOZFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(9-16)4-3-7-14-13-8-12(15(17)18)6-5-11(13)2/h5-6,8,10,14,16H,3-4,7,9H2,1-2H3.
What are the key properties of 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol?
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol is sourced from PubChem (CID 106158445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).