N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide

C16H25N3O5 — CID 13030882

IUPACN-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCNCC(O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O5/c1-16(2,3)15(21)18-9-8-17-10-12(20)11-24-14-7-5-4-6-13(14)19(22)23/h4-7,12,17,20H,8-11H2,1-3H3,(H,18,21)
InChIKeyIHHPMVSFCSHBFJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.09
Rot. Bonds9

About N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 13030882) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID13030882
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC NameN-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCNCC(O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O5/c1-16(2,3)15(21)18-9-8-17-10-12(20)11-24-14-7-5-4-6-13(14)19(22)23/h4-7,12,17,20H,8-11H2,1-3H3,(H,18,21)
InChIKeyIHHPMVSFCSHBFJ-UHFFFAOYSA-N
XLogP1.09
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
N-[2-[[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]ethyl]acetamide
CID 2561444
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216
2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]ethylurea
CID 83121783
N-(2-hydroxy-4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 103771047
1-(2-nitrophenoxy)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109412942
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene
CID 65014363
N-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methyl-3-nitrobenzamide
CID 3885811
(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
CID 167439307

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide (CID 13030882) is N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCNCC(O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is IHHPMVSFCSHBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-16(2,3)15(21)18-9-8-17-10-12(20)11-24-14-7-5-4-6-13(14)19(22)23/h4-7,12,17,20H,8-11H2,1-3H3,(H,18,21).
What are the key properties of N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 339.39 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 13030882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).