1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol

C15H25NO2 — CID 65189536

IUPAC1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol
SMILESCCOCCC(O)C(CN)c1ccc(C)c(C)c1
InChIInChI=1S/C15H25NO2/c1-4-18-8-7-15(17)14(10-16)13-6-5-11(2)12(3)9-13/h5-6,9,14-15,17H,4,7-8,10,16H2,1-3H3
InChIKeyCFWLTOJVJZGMBI-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.13
Rot. Bonds7

About 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol

1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol (PubChem CID 65189536) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol.

Molecular Properties

Compound Name1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol
PubChem CID65189536
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol
SMILESCCOCCC(O)C(CN)c1ccc(C)c(C)c1
InChIInChI=1S/C15H25NO2/c1-4-18-8-7-15(17)14(10-16)13-6-5-11(2)12(3)9-13/h5-6,9,14-15,17H,4,7-8,10,16H2,1-3H3
InChIKeyCFWLTOJVJZGMBI-UHFFFAOYSA-N
XLogP2.13
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol?
The IUPAC name of 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol (CID 65189536) is 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol.
What is the SMILES notation for 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol?
The canonical SMILES for 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol is CCOCCC(O)C(CN)c1ccc(C)c(C)c1.
What is the InChIKey of 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol?
The InChIKey is CFWLTOJVJZGMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-18-8-7-15(17)14(10-16)13-6-5-11(2)12(3)9-13/h5-6,9,14-15,17H,4,7-8,10,16H2,1-3H3.
What are the key properties of 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol?
1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol has a molecular weight of 251.37 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol is sourced from PubChem (CID 65189536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).