1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol

C13H21NO2 — CID 18047

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IUPAC1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCc1cccc(OCC(O)CNC(C)C)c1
InChIInChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3
InChIKeyNXQMNKUGGYNLBY-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.73
Rot. Bonds6

About 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol

1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 18047) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID18047
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCc1cccc(OCC(O)CNC(C)C)c1
InChIInChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3
InChIKeyNXQMNKUGGYNLBY-UHFFFAOYSA-N
XLogP1.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Metoprolol
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Propranolol Hydrochloride
CID 62882
Betaxolol
CID 2369
Oxprenolol
CID 4631
Esmolol
CID 59768
Penbutolol
CID 37464
Esmolol Hydrochloride
CID 104769
Bupranolol
CID 2475

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol (CID 18047) is 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol is Cc1cccc(OCC(O)CNC(C)C)c1.
What is the InChIKey of 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is NXQMNKUGGYNLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3.
What are the key properties of 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol?
1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 223.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 18047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).