2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol

C13H20ClNO3 — CID 66525624

IUPAC2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
SMILESCOc1cc(CNCCO)c(Cl)cc1OC(C)C
InChIInChI=1S/C13H20ClNO3/c1-9(2)18-13-7-11(14)10(6-12(13)17-3)8-15-4-5-16/h6-7,9,15-16H,4-5,8H2,1-3H3
InChIKeyFTNBDGFEYVTJGC-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.22
Rot. Bonds7

About 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol

2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol (PubChem CID 66525624) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
PubChem CID66525624
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
SMILESCOc1cc(CNCCO)c(Cl)cc1OC(C)C
InChIInChI=1S/C13H20ClNO3/c1-9(2)18-13-7-11(14)10(6-12(13)17-3)8-15-4-5-16/h6-7,9,15-16H,4-5,8H2,1-3H3
InChIKeyFTNBDGFEYVTJGC-UHFFFAOYSA-N
XLogP2.22
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.22
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

N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852
2-[3-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66537972
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530984
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 66530881
5-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 66532393
4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 66530843
1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one
CID 117395306
2-[2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537211
2-[2-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537265
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
CID 66530918
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535631
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol?
The IUPAC name of 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol (CID 66525624) is 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol.
What is the SMILES notation for 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol?
The canonical SMILES for 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol is COc1cc(CNCCO)c(Cl)cc1OC(C)C.
What is the InChIKey of 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol?
The InChIKey is FTNBDGFEYVTJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-9(2)18-13-7-11(14)10(6-12(13)17-3)8-15-4-5-16/h6-7,9,15-16H,4-5,8H2,1-3H3.
What are the key properties of 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol?
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol has a molecular weight of 273.76 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol is sourced from PubChem (CID 66525624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).