2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol

C13H20ClNO2 — CID 106309804

IUPAC2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol
SMILESCc1ccc(CNCCCOCCO)c(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-11-3-4-12(13(14)9-11)10-15-5-2-7-17-8-6-16/h3-4,9,15-16H,2,5-8,10H2,1H3
InChIKeyLJHOOFBBFYBFPJ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.14
Rot. Bonds8

About 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol

2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol (PubChem CID 106309804) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol
PubChem CID106309804
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol
SMILESCc1ccc(CNCCCOCCO)c(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-11-3-4-12(13(14)9-11)10-15-5-2-7-17-8-6-16/h3-4,9,15-16H,2,5-8,10H2,1H3
InChIKeyLJHOOFBBFYBFPJ-UHFFFAOYSA-N
XLogP2.14
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-chloro-4-methylphenyl)methylamino]ethoxy]ethanol
CID 106862592
2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
CID 103992462
2-[3-[(2-chlorophenyl)methylamino]propoxy]ethanol
CID 103992721
N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine
CID 106861235
2-[3-[(3,5-dimethylphenyl)methylamino]propoxy]ethanol
CID 103992424
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
4-[(2-chloro-4-methylphenyl)methylamino]butanamide
CID 106862371
2-[2-[(2-chloro-4-fluorophenyl)methylamino]ethoxy]ethanol
CID 60689345
2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
CID 103992603
N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
CID 106306137
1-(2-chloro-5-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110021364
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol (CID 106309804) is 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol is Cc1ccc(CNCCCOCCO)c(Cl)c1.
What is the InChIKey of 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol?
The InChIKey is LJHOOFBBFYBFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-11-3-4-12(13(14)9-11)10-15-5-2-7-17-8-6-16/h3-4,9,15-16H,2,5-8,10H2,1H3.
What are the key properties of 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol?
2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol has a molecular weight of 257.76 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol is sourced from PubChem (CID 106309804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).