N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine

C16H19NO2 — CID 3150628

IUPACN-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine
SMILESC=CCC(NCc1ccco1)c1ccc(OC)cc1
InChIInChI=1S/C16H19NO2/c1-3-5-16(17-12-15-6-4-11-19-15)13-7-9-14(18-2)10-8-13/h3-4,6-11,16-17H,1,5,12H2,2H3
InChIKeyKLECXMIWSBQFFU-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.70
Rot. Bonds7

About N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine

N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine (PubChem CID 3150628) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine
PubChem CID3150628
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC NameN-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine
SMILESC=CCC(NCc1ccco1)c1ccc(OC)cc1
InChIInChI=1S/C16H19NO2/c1-3-5-16(17-12-15-6-4-11-19-15)13-7-9-14(18-2)10-8-13/h3-4,6-11,16-17H,1,5,12H2,2H3
InChIKeyKLECXMIWSBQFFU-UHFFFAOYSA-N
XLogP3.70
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine?
The IUPAC name of N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine (CID 3150628) is N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine is C=CCC(NCc1ccco1)c1ccc(OC)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine?
The InChIKey is KLECXMIWSBQFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-5-16(17-12-15-6-4-11-19-15)13-7-9-14(18-2)10-8-13/h3-4,6-11,16-17H,1,5,12H2,2H3.
What are the key properties of N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine?
N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine has a molecular weight of 257.33 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 3150628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).