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

C13H20ClNO2 — CID 115217795

IUPAC4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol
SMILESCOc1ccc(CCNCCCCO)c(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-17-12-5-4-11(13(14)10-12)6-8-15-7-2-3-9-16/h4-5,10,15-16H,2-3,6-9H2,1H3
InChIKeyKJGCHSIJOGSAHH-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.25
Rot. Bonds8

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

4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol (PubChem CID 115217795) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol
PubChem CID115217795
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol
SMILESCOc1ccc(CCNCCCCO)c(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-17-12-5-4-11(13(14)10-12)6-8-15-7-2-3-9-16/h4-5,10,15-16H,2-3,6-9H2,1H3
InChIKeyKJGCHSIJOGSAHH-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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

3-[(2-chloro-4-methoxyphenyl)methylamino]propan-1-ol
CID 115216842
N'-[2-(2-chloro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195439
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-1-ol
CID 115217746
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
2-[(2-chloro-4-methoxyphenyl)methylamino]ethanol
CID 96658307
1-[2-(2-chloro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 112513366
4-(2-chloro-4-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303527
3-[2-(2,4-dichlorophenyl)ethylamino]propan-1-ol
CID 60672346
2-(2-chloro-4-methoxyphenyl)ethylcarbamic acid
CID 115171143
2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol
CID 106840604
3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol
CID 115224893
1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
CID 115192925

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol?
The IUPAC name of 4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol (CID 115217795) is 4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol.
What is the SMILES notation for 4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol?
The canonical SMILES for 4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol is COc1ccc(CCNCCCCO)c(Cl)c1.
What is the InChIKey of 4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol?
The InChIKey is KJGCHSIJOGSAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-17-12-5-4-11(13(14)10-12)6-8-15-7-2-3-9-16/h4-5,10,15-16H,2-3,6-9H2,1H3.
What are the key properties of 4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol?
4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol has a molecular weight of 257.76 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 115217795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).