N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine

C23H29NO — CID 23575362

IUPACN-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1ccc(CN(C/C=C/c2ccccc2)CCCC)cc1
InChIInChI=1S/C23H29NO/c1-3-5-17-24(18-9-12-21-10-7-6-8-11-21)20-22-13-15-23(16-14-22)25-19-4-2/h4,6-16H,2-3,5,17-20H2,1H3/b12-9+
InChIKeyQLVRAJACJWZEOE-FMIVXFBMSA-N
MW335.49 g/mol
LogP5.57
Rot. Bonds11

About N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine

N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine (PubChem CID 23575362) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
PubChem CID23575362
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC NameN-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1ccc(CN(C/C=C/c2ccccc2)CCCC)cc1
InChIInChI=1S/C23H29NO/c1-3-5-17-24(18-9-12-21-10-7-6-8-11-21)20-22-13-15-23(16-14-22)25-19-4-2/h4,6-16H,2-3,5,17-20H2,1H3/b12-9+
InChIKeyQLVRAJACJWZEOE-FMIVXFBMSA-N
XLogP5.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine (CID 23575362) is N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine is C=CCOc1ccc(CN(C/C=C/c2ccccc2)CCCC)cc1.
What is the InChIKey of N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine?
The InChIKey is QLVRAJACJWZEOE-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H29NO/c1-3-5-17-24(18-9-12-21-10-7-6-8-11-21)20-22-13-15-23(16-14-22)25-19-4-2/h4,6-16H,2-3,5,17-20H2,1H3/b12-9+.
What are the key properties of N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine?
N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine has a molecular weight of 335.49 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-phenylprop-2-enyl]-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 23575362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).