2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol

C12H18N2O5 — CID 175350526

IUPAC2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(CO)N(CCO)CCO)cc1
InChIInChI=1S/C12H18N2O5/c15-7-5-13(6-8-16)12(9-17)10-1-3-11(4-2-10)14(18)19/h1-4,12,15-17H,5-9H2
InChIKeyLAJZCDWLIHZRAI-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.09
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol

2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol (PubChem CID 175350526) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
PubChem CID175350526
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(CO)N(CCO)CCO)cc1
InChIInChI=1S/C12H18N2O5/c15-7-5-13(6-8-16)12(9-17)10-1-3-11(4-2-10)14(18)19/h1-4,12,15-17H,5-9H2
InChIKeyLAJZCDWLIHZRAI-UHFFFAOYSA-N
XLogP-0.09
TPSA107.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol
CID 82041498
2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757552
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84749471
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
CID 151398704
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
2-(2-hydroxyethylamino)-2-(4-nitrophenyl)ethanol
CID 67119722

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol (CID 175350526) is 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(CO)N(CCO)CCO)cc1.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol?
The InChIKey is LAJZCDWLIHZRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c15-7-5-13(6-8-16)12(9-17)10-1-3-11(4-2-10)14(18)19/h1-4,12,15-17H,5-9H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol?
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol has a molecular weight of 270.28 g/mol, XLogP of -0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol is sourced from PubChem (CID 175350526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).