1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride

C13H21ClN2O6 — CID 44784256

IUPAC1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC(O)CN(CCO)CCO)cc1
InChIInChI=1S/C13H20N2O6.ClH/c16-7-5-14(6-8-17)9-12(18)10-21-13-3-1-11(2-4-13)15(19)20;/h1-4,12,16-18H,5-10H2;1H
InChIKeyZNGJENRETKVFMQ-UHFFFAOYSA-N
MW336.77 g/mol
LogP0.04
Rot. Bonds10

About 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride

1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride (PubChem CID 44784256) has the molecular formula C13H21ClN2O6 and a molecular weight of 336.77 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
PubChem CID44784256
Molecular FormulaC13H21ClN2O6
Molecular Weight336.77 g/mol
Exact Mass336.11
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC(O)CN(CCO)CCO)cc1
InChIInChI=1S/C13H20N2O6.ClH/c16-7-5-14(6-8-17)9-12(18)10-21-13-3-1-11(2-4-13)15(19)20;/h1-4,12,16-18H,5-10H2;1H
InChIKeyZNGJENRETKVFMQ-UHFFFAOYSA-N
XLogP0.04
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol
CID 2147945
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol
CID 70388464
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol
CID 95789244
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
1-(4-aminophenoxy)-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444137
1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol
CID 21411252
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324318

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride (CID 44784256) is 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(OCC(O)CN(CCO)CCO)cc1.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The InChIKey is ZNGJENRETKVFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6.ClH/c16-7-5-14(6-8-17)9-12(18)10-21-13-3-1-11(2-4-13)15(19)20;/h1-4,12,16-18H,5-10H2;1H.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride has a molecular weight of 336.77 g/mol, XLogP of 0.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 44784256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).