1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol

C16H27NO3 — CID 82313512

IUPAC1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol
SMILESCCC(NCCOCCO)C(O)c1ccc(C)cc1C
InChIInChI=1S/C16H27NO3/c1-4-15(17-7-9-20-10-8-18)16(19)14-6-5-12(2)11-13(14)3/h5-6,11,15-19H,4,7-10H2,1-3H3
InChIKeyPBBWOVYPYWCEEU-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.71
Rot. Bonds9

About 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol

1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol (PubChem CID 82313512) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol
PubChem CID82313512
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol
SMILESCCC(NCCOCCO)C(O)c1ccc(C)cc1C
InChIInChI=1S/C16H27NO3/c1-4-15(17-7-9-20-10-8-18)16(19)14-6-5-12(2)11-13(14)3/h5-6,11,15-19H,4,7-10H2,1-3H3
InChIKeyPBBWOVYPYWCEEU-UHFFFAOYSA-N
XLogP1.71
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol
CID 82315100
1-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylamino)butan-1-ol
CID 82313507
1-(2,4-dimethylphenyl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313434
1-(2-ethoxy-5-methylphenyl)-2-(propylamino)butan-1-ol
CID 82315202
2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol
CID 82312437
2-(butylamino)-1-(2,4-dimethylphenyl)-3-methylbutan-1-ol
CID 82313534
1-(2,4-dimethylphenyl)-3-ethylpentane-1,2-diol
CID 103459685
4-(2,4-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349733
methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate
CID 82349758
1-(2,4-dimethylphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005528
2-(2,4-dimethylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62585695
methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82349770

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol (CID 82313512) is 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol is CCC(NCCOCCO)C(O)c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol?
The InChIKey is PBBWOVYPYWCEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-15(17-7-9-20-10-8-18)16(19)14-6-5-12(2)11-13(14)3/h5-6,11,15-19H,4,7-10H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol?
1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol has a molecular weight of 281.40 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol is sourced from PubChem (CID 82313512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).