N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide

C14H20N2O5 — CID 62520470

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide
SMILESCCC(CC)(CO)NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-3-14(4-2,10-17)15-13(18)9-21-12-8-6-5-7-11(12)16(19)20/h5-8,17H,3-4,9-10H2,1-2H3,(H,15,18)
InChIKeyPBOHMDLUCGPCKE-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.64
Rot. Bonds8

About N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide

N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 62520470) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide
PubChem CID62520470
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide
SMILESCCC(CC)(CO)NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-3-14(4-2,10-17)15-13(18)9-21-12-8-6-5-7-11(12)16(19)20/h5-8,17H,3-4,9-10H2,1-2H3,(H,15,18)
InChIKeyPBOHMDLUCGPCKE-UHFFFAOYSA-N
XLogP1.64
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.64
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

N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethoxy]benzamide
CID 103604623
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
3-ethoxy-N'-[2-(2-nitrophenoxy)acetyl]propanehydrazide
CID 17357929
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
CID 103602216
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-nitrophenoxy)acetamide;hydrochloride
CID 119606865
2-(2-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 2500342
2-(2-aminophenoxy)-N-(3-ethylpentan-3-yl)acetamide
CID 65037879
2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid
CID 115427230
N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide
CID 106843022
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide (CID 62520470) is N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide is CCC(CC)(CO)NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is PBOHMDLUCGPCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-14(4-2,10-17)15-13(18)9-21-12-8-6-5-7-11(12)16(19)20/h5-8,17H,3-4,9-10H2,1-2H3,(H,15,18).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide?
N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 296.32 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 62520470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).