1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol

C13H18ClNO2 — CID 117392899

IUPAC1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol
SMILESCNCC(O)c1cccc(OCC2CC2)c1Cl
InChIInChI=1S/C13H18ClNO2/c1-15-7-11(16)10-3-2-4-12(13(10)14)17-8-9-5-6-9/h2-4,9,11,15-16H,5-8H2,1H3
InChIKeyYIVBBBOQQVDMDL-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.38
Rot. Bonds6

About 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol

1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol (PubChem CID 117392899) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol
PubChem CID117392899
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol
SMILESCNCC(O)c1cccc(OCC2CC2)c1Cl
InChIInChI=1S/C13H18ClNO2/c1-15-7-11(16)10-3-2-4-12(13(10)14)17-8-9-5-6-9/h2-4,9,11,15-16H,5-8H2,1H3
InChIKeyYIVBBBOQQVDMDL-UHFFFAOYSA-N
XLogP2.38
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol?
The IUPAC name of 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol (CID 117392899) is 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol.
What is the SMILES notation for 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol?
The canonical SMILES for 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol is CNCC(O)c1cccc(OCC2CC2)c1Cl.
What is the InChIKey of 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol?
The InChIKey is YIVBBBOQQVDMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-15-7-11(16)10-3-2-4-12(13(10)14)17-8-9-5-6-9/h2-4,9,11,15-16H,5-8H2,1H3.
What are the key properties of 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol?
1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol has a molecular weight of 255.74 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol is sourced from PubChem (CID 117392899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).