3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine

C21H27NO — CID 134232561

IUPAC3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCNCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H27NO/c1-3-8-18(4-2)15-16-22-17-19-11-13-21(14-12-19)23-20-9-6-5-7-10-20/h3,5-7,9-14,18,22H,1,4,8,15-17H2,2H3
InChIKeyJFUAHYMNCKISLQ-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.56
Rot. Bonds10

About 3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine

3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine (PubChem CID 134232561) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine.

Molecular Properties

Compound Name3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine
PubChem CID134232561
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCNCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H27NO/c1-3-8-18(4-2)15-16-22-17-19-11-13-21(14-12-19)23-20-9-6-5-7-10-20/h3,5-7,9-14,18,22H,1,4,8,15-17H2,2H3
InChIKeyJFUAHYMNCKISLQ-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.56
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-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine?
The IUPAC name of 3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine (CID 134232561) is 3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine.
What is the SMILES notation for 3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine?
The canonical SMILES for 3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine is C=CCC(CC)CCNCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine?
The InChIKey is JFUAHYMNCKISLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-3-8-18(4-2)15-16-22-17-19-11-13-21(14-12-19)23-20-9-6-5-7-10-20/h3,5-7,9-14,18,22H,1,4,8,15-17H2,2H3.
What are the key properties of 3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine?
3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine has a molecular weight of 309.45 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine is sourced from PubChem (CID 134232561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).