3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine

C21H27NO — CID 10591006

IUPAC3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESC=CCc1cc(-c2ccccc2)ccc1OCCCNC(C)C
InChIInChI=1S/C21H27NO/c1-4-9-20-16-19(18-10-6-5-7-11-18)12-13-21(20)23-15-8-14-22-17(2)3/h4-7,10-13,16-17,22H,1,8-9,14-15H2,2-3H3
InChIKeyCKIDETHAWPUGOQ-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.85
Rot. Bonds9

About 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine

3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 10591006) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID10591006
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESC=CCc1cc(-c2ccccc2)ccc1OCCCNC(C)C
InChIInChI=1S/C21H27NO/c1-4-9-20-16-19(18-10-6-5-7-11-18)12-13-21(20)23-15-8-14-22-17(2)3/h4-7,10-13,16-17,22H,1,8-9,14-15H2,2-3H3
InChIKeyCKIDETHAWPUGOQ-UHFFFAOYSA-N
XLogP4.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine (CID 10591006) is 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine is C=CCc1cc(-c2ccccc2)ccc1OCCCNC(C)C.
What is the InChIKey of 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is CKIDETHAWPUGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-4-9-20-16-19(18-10-6-5-7-11-18)12-13-21(20)23-15-8-14-22-17(2)3/h4-7,10-13,16-17,22H,1,8-9,14-15H2,2-3H3.
What are the key properties of 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine?
3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 309.45 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 10591006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).