3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol

C13H20ClNO2 — CID 115217036

IUPAC3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol
SMILESCOc1cc(C)c(Cl)cc1CCNCCCO
InChIInChI=1S/C13H20ClNO2/c1-10-8-13(17-2)11(9-12(10)14)4-6-15-5-3-7-16/h8-9,15-16H,3-7H2,1-2H3
InChIKeyOTQVXDNEEKJMJA-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.17
Rot. Bonds7

About 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol

3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol (PubChem CID 115217036) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol
PubChem CID115217036
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol
SMILESCOc1cc(C)c(Cl)cc1CCNCCCO
InChIInChI=1S/C13H20ClNO2/c1-10-8-13(17-2)11(9-12(10)14)4-6-15-5-3-7-16/h8-9,15-16H,3-7H2,1-2H3
InChIKeyOTQVXDNEEKJMJA-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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

5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanol
CID 96660011
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589
4-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]butanoic acid
CID 115218709
[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]methanol
CID 115229328
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456
5-chloro-N-(3-hydroxypropyl)-2-methoxy-4-methylbenzamide
CID 96665044
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-1-ol
CID 115217746
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol?
The IUPAC name of 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol (CID 115217036) is 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol.
What is the SMILES notation for 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol?
The canonical SMILES for 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol is COc1cc(C)c(Cl)cc1CCNCCCO.
What is the InChIKey of 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol?
The InChIKey is OTQVXDNEEKJMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-10-8-13(17-2)11(9-12(10)14)4-6-15-5-3-7-16/h8-9,15-16H,3-7H2,1-2H3.
What are the key properties of 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol?
3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol has a molecular weight of 257.76 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol is sourced from PubChem (CID 115217036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).