1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol

C18H21ClN2O4 — CID 55682453

IUPAC1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol
SMILESCCN(Cc1ccccc1Cl)CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21ClN2O4/c1-2-20(11-14-6-3-4-9-18(14)19)12-16(22)13-25-17-8-5-7-15(10-17)21(23)24/h3-10,16,22H,2,11-13H2,1H3
InChIKeyHFDGCEABSNQFKO-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.51
Rot. Bonds9

About 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol

1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 55682453) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID55682453
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol
SMILESCCN(Cc1ccccc1Cl)CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21ClN2O4/c1-2-20(11-14-6-3-4-9-18(14)19)12-16(22)13-25-17-8-5-7-15(10-17)21(23)24/h3-10,16,22H,2,11-13H2,1H3
InChIKeyHFDGCEABSNQFKO-UHFFFAOYSA-N
XLogP3.51
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.51
H-Bond Donors ≤ 51
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

N-(2-chlorophenyl)-2-[[2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]acetamide
CID 46561692
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol
CID 110903416
1-(2-chlorophenoxy)-3-[ethyl-[(2-methylphenyl)methyl]amino]propan-2-ol
CID 112820795
1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
CID 65011553
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol
CID 95789244
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
(2R)-1-(2-chlorophenoxy)-3-(diethylamino)propan-2-ol
CID 7185787
(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 68951481

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol (CID 55682453) is 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol is CCN(Cc1ccccc1Cl)CC(O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is HFDGCEABSNQFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-2-20(11-14-6-3-4-9-18(14)19)12-16(22)13-25-17-8-5-7-15(10-17)21(23)24/h3-10,16,22H,2,11-13H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol?
1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 364.83 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 55682453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).