3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol

C19H29NO — CID 79491415

IUPAC3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCCC(CC)N(Cc1ccc(C#CCO)cc1)CC(C)C
InChIInChI=1S/C19H29NO/c1-5-19(6-2)20(14-16(3)4)15-18-11-9-17(10-12-18)8-7-13-21/h9-12,16,19,21H,5-6,13-15H2,1-4H3
InChIKeyFZEAJYGWLRKESN-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.68
Rot. Bonds7

About 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 79491415) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID79491415
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCCC(CC)N(Cc1ccc(C#CCO)cc1)CC(C)C
InChIInChI=1S/C19H29NO/c1-5-19(6-2)20(14-16(3)4)15-18-11-9-17(10-12-18)8-7-13-21/h9-12,16,19,21H,5-6,13-15H2,1-4H3
InChIKeyFZEAJYGWLRKESN-UHFFFAOYSA-N
XLogP3.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.68
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 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 79491415) is 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol is CCC(CC)N(Cc1ccc(C#CCO)cc1)CC(C)C.
What is the InChIKey of 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is FZEAJYGWLRKESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-5-19(6-2)20(14-16(3)4)15-18-11-9-17(10-12-18)8-7-13-21/h9-12,16,19,21H,5-6,13-15H2,1-4H3.
What are the key properties of 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 287.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79491415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).