2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol

C10H14N2O4 — CID 96908587

IUPAC2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
SMILESC[C@H](O)CNCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O4/c1-7(13)5-11-6-8-4-9(12(15)16)2-3-10(8)14/h2-4,7,11,13-14H,5-6H2,1H3/t7-/m0/s1
InChIKeyAHFBEPQDOPYSOA-ZETCQYMHSA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds5

About 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol

2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol (PubChem CID 96908587) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
PubChem CID96908587
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
SMILESC[C@H](O)CNCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O4/c1-7(13)5-11-6-8-4-9(12(15)16)2-3-10(8)14/h2-4,7,11,13-14H,5-6H2,1H3/t7-/m0/s1
InChIKeyAHFBEPQDOPYSOA-ZETCQYMHSA-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': 'mannich_A(296)', '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

4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 111449316
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 111448946
2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 95567499
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol
CID 58581757
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol (CID 96908587) is 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol is C[C@H](O)CNCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol?
The InChIKey is AHFBEPQDOPYSOA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-7(13)5-11-6-8-4-9(12(15)16)2-3-10(8)14/h2-4,7,11,13-14H,5-6H2,1H3/t7-/m0/s1.
What are the key properties of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol?
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-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 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol is sourced from PubChem (CID 96908587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).