(2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol

C10H15N3O3 — CID 66515040

IUPAC(2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol
SMILESCN(C)c1ccc([C@H](N)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3/c1-12(2)9-4-3-7(8(11)6-14)5-10(9)13(15)16/h3-5,8,14H,6,11H2,1-2H3/t8-/m1/s1
InChIKeyKOEUFPRIGKLLOX-MRVPVSSYSA-N
MW225.25 g/mol
LogP0.65
Rot. Bonds4

About (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol

(2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol (PubChem CID 66515040) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol
PubChem CID66515040
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name(2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol
SMILESCN(C)c1ccc([C@H](N)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3/c1-12(2)9-4-3-7(8(11)6-14)5-10(9)13(15)16/h3-5,8,14H,6,11H2,1-2H3/t8-/m1/s1
InChIKeyKOEUFPRIGKLLOX-MRVPVSSYSA-N
XLogP0.65
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.65
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

(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid
CID 66514959
(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
CID 112737697
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
[4-(dimethylamino)-3-nitrophenyl]arsonic acid
CID 131862031
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol?
The IUPAC name of (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol (CID 66515040) is (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol is CN(C)c1ccc([C@H](N)CO)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol?
The InChIKey is KOEUFPRIGKLLOX-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-12(2)9-4-3-7(8(11)6-14)5-10(9)13(15)16/h3-5,8,14H,6,11H2,1-2H3/t8-/m1/s1.
What are the key properties of (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol?
(2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol has a molecular weight of 225.25 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol is sourced from PubChem (CID 66515040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).