2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol

C13H18F2N2O3 — CID 61245835

IUPAC2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H18F2N2O3/c1-8(2)3-10(7-18)16-6-9-4-13(17(19)20)12(15)5-11(9)14/h4-5,8,10,16,18H,3,6-7H2,1-2H3
InChIKeyHFPGJLKERRDYSW-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.37
Rot. Bonds7

About 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol

2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol (PubChem CID 61245835) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol
PubChem CID61245835
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H18F2N2O3/c1-8(2)3-10(7-18)16-6-9-4-13(17(19)20)12(15)5-11(9)14/h4-5,8,10,16,18H,3,6-7H2,1-2H3
InChIKeyHFPGJLKERRDYSW-UHFFFAOYSA-N
XLogP2.37
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.37
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

methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate
CID 43776172
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
4-methyl-2-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 63062794
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840986
2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
CID 115732638
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81391936
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533
1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 107151481
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol (CID 61245835) is 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol is CC(C)CC(CO)NCc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The InChIKey is HFPGJLKERRDYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-8(2)3-10(7-18)16-6-9-4-13(17(19)20)12(15)5-11(9)14/h4-5,8,10,16,18H,3,6-7H2,1-2H3.
What are the key properties of 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol?
2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol has a molecular weight of 288.29 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 61245835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).