(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol

C17H27N3O6 — CID 95789244

IUPAC(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)CN(CCO)CCN2CCOCC2)c1
InChIInChI=1S/C17H27N3O6/c21-9-6-19(5-4-18-7-10-25-11-8-18)13-16(22)14-26-17-3-1-2-15(12-17)20(23)24/h1-3,12,16,21-22H,4-11,13-14H2/t16-/m0/s1
InChIKeyOWNQHYYFJVRFEI-INIZCTEOSA-N
MW369.42 g/mol
LogP-0.04
Rot. Bonds11

About (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol

(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 95789244) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID95789244
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)CN(CCO)CCN2CCOCC2)c1
InChIInChI=1S/C17H27N3O6/c21-9-6-19(5-4-18-7-10-25-11-8-18)13-16(22)14-26-17-3-1-2-15(12-17)20(23)24/h1-3,12,16,21-22H,4-11,13-14H2/t16-/m0/s1
InChIKeyOWNQHYYFJVRFEI-INIZCTEOSA-N
XLogP-0.04
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-[2-morpholin-4-ylethyl(thiophen-2-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 46007761
(2R)-1-[(4-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenoxypropan-2-ol
CID 93163691
(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 95147970
1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenoxypropan-2-ol
CID 46006818
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol
CID 55682453
(2S)-1-(4-methoxyphenoxy)-3-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]propan-2-ol
CID 93162217
tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate
CID 124887686
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol (CID 95789244) is (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OC[C@@H](O)CN(CCO)CCN2CCOCC2)c1.
What is the InChIKey of (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is OWNQHYYFJVRFEI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N3O6/c21-9-6-19(5-4-18-7-10-25-11-8-18)13-16(22)14-26-17-3-1-2-15(12-17)20(23)24/h1-3,12,16,21-22H,4-11,13-14H2/t16-/m0/s1.
What are the key properties of (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol?
(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 369.42 g/mol, XLogP of -0.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 95789244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).