4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol

C18H27NO — CID 79482196

IUPAC4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCC(C)CN(CC)Cc1cccc(C#CCCO)c1
InChIInChI=1S/C18H27NO/c1-4-16(3)14-19(5-2)15-18-11-8-10-17(13-18)9-6-7-12-20/h8,10-11,13,16,20H,4-5,7,12,14-15H2,1-3H3
InChIKeyFZPQSGUCGFDWQW-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.29
Rot. Bonds7

About 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol

4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 79482196) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID79482196
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCC(C)CN(CC)Cc1cccc(C#CCCO)c1
InChIInChI=1S/C18H27NO/c1-4-16(3)14-19(5-2)15-18-11-8-10-17(13-18)9-6-7-12-20/h8,10-11,13,16,20H,4-5,7,12,14-15H2,1-3H3
InChIKeyFZPQSGUCGFDWQW-UHFFFAOYSA-N
XLogP3.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol (CID 79482196) is 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol is CCC(C)CN(CC)Cc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is FZPQSGUCGFDWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-4-16(3)14-19(5-2)15-18-11-8-10-17(13-18)9-6-7-12-20/h8,10-11,13,16,20H,4-5,7,12,14-15H2,1-3H3.
What are the key properties of 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol?
4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 273.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79482196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).