2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol

C13H20ClNO2 — CID 68629028

IUPAC2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol
SMILESCCC(CO)NCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C13H20ClNO2/c1-3-11(9-16)15-6-7-17-12-4-5-13(14)10(2)8-12/h4-5,8,11,15-16H,3,6-7,9H2,1-2H3
InChIKeyMIQUUFVVTMAYRQ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.39
Rot. Bonds7

About 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol

2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol (PubChem CID 68629028) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol
PubChem CID68629028
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol
SMILESCCC(CO)NCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C13H20ClNO2/c1-3-11(9-16)15-6-7-17-12-4-5-13(14)10(2)8-12/h4-5,8,11,15-16H,3,6-7,9H2,1-2H3
InChIKeyMIQUUFVVTMAYRQ-UHFFFAOYSA-N
XLogP2.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-3-methylphenoxy)-N-propylbutan-2-amine
CID 62040001
N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide
CID 77028997
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline
CID 54796627
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
1-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112976719
(2R)-N-[2-(4-chloro-3-ethylphenoxy)ethyl]butan-2-amine
CID 2184559
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
2-(4-chloro-3-methylphenoxy)ethyl-diethylazanium
CID 6940496
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(4-chlorophenoxy)acetamide
CID 113102711
1-(4-chloro-3-methylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463569
4-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113102776

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol (CID 68629028) is 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol is CCC(CO)NCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol?
The InChIKey is MIQUUFVVTMAYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-3-11(9-16)15-6-7-17-12-4-5-13(14)10(2)8-12/h4-5,8,11,15-16H,3,6-7,9H2,1-2H3.
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol?
2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol has a molecular weight of 257.76 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol is sourced from PubChem (CID 68629028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).