4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol

C10H14N2O4 — CID 115656426

IUPAC4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
SMILESCC(CO)NCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4/c1-7(6-13)11-5-8-2-3-10(14)9(4-8)12(15)16/h2-4,7,11,13-14H,5-6H2,1H3
InChIKeyUCJCRLSSWPDGHI-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds5

About 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol

4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol (PubChem CID 115656426) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
PubChem CID115656426
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
SMILESCC(CO)NCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4/c1-7(6-13)11-5-8-2-3-10(14)9(4-8)12(15)16/h2-4,7,11,13-14H,5-6H2,1H3
InChIKeyUCJCRLSSWPDGHI-UHFFFAOYSA-N
XLogP0.77
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.77
H-Bond Donors ≤ 53
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

2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 78960354
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
4-[(1-hydroxypropan-2-ylamino)methyl]phenol
CID 43499774
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol?
The IUPAC name of 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol (CID 115656426) is 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol.
What is the SMILES notation for 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol?
The canonical SMILES for 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol is CC(CO)NCc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol?
The InChIKey is UCJCRLSSWPDGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-7(6-13)11-5-8-2-3-10(14)9(4-8)12(15)16/h2-4,7,11,13-14H,5-6H2,1H3.
What are the key properties of 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol?
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol has a molecular weight of 226.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol is sourced from PubChem (CID 115656426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).