1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol

C14H22ClNO3 — CID 2843902

IUPAC1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNO3/c1-11(2)16-9-13(17)10-18-7-8-19-14-5-3-12(15)4-6-14/h3-6,11,13,16-17H,7-10H2,1-2H3
InChIKeyWKLMGLNVLRLNNB-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.09
Rot. Bonds9

About 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol

1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 2843902) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID2843902
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNO3/c1-11(2)16-9-13(17)10-18-7-8-19-14-5-3-12(15)4-6-14/h3-6,11,13,16-17H,7-10H2,1-2H3
InChIKeyWKLMGLNVLRLNNB-UHFFFAOYSA-N
XLogP2.09
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Oxprenolol
CID 4631
Oxprenolol Hydrochloride
CID 71172
Cloranolol
CID 65814
Prenalterol
CID 42396
(+-)-Moprolol
CID 71213
(-)-Moprolol
CID 3034006
H-9/64
CID 3123920
H 87-07
CID 193122
[2-(4-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10315310
[2-(4-Chloro-phenoxy)-ethyl]-[3-(4-fluoro-phenoxy)-propyl]-amine
CID 10734727
(+)-Oxprenolol
CID 94423
1-Methylamino-3-phenoxy-propan-2-ol
CID 3148357

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol (CID 2843902) is 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is WKLMGLNVLRLNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-11(2)16-9-13(17)10-18-7-8-19-14-5-3-12(15)4-6-14/h3-6,11,13,16-17H,7-10H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 287.79 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 2843902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).