1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride

C17H22ClNO — CID 2942979

IUPAC1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)CC(NCCc1ccccc1)c1ccco1.Cl
InChIInChI=1S/C17H21NO.ClH/c1-14(2)13-16(17-9-6-12-19-17)18-11-10-15-7-4-3-5-8-15;/h3-9,12,16,18H,1,10-11,13H2,2H3;1H
InChIKeyHMWDNFZTAIFQIH-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.54
Rot. Bonds7

About 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride

1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride (PubChem CID 2942979) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride
PubChem CID2942979
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)CC(NCCc1ccccc1)c1ccco1.Cl
InChIInChI=1S/C17H21NO.ClH/c1-14(2)13-16(17-9-6-12-19-17)18-11-10-15-7-4-3-5-8-15;/h3-9,12,16,18H,1,10-11,13H2,2H3;1H
InChIKeyHMWDNFZTAIFQIH-UHFFFAOYSA-N
XLogP4.54
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
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 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride (CID 2942979) is 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride is C=C(C)CC(NCCc1ccccc1)c1ccco1.Cl.
What is the InChIKey of 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride?
The InChIKey is HMWDNFZTAIFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.ClH/c1-14(2)13-16(17-9-6-12-19-17)18-11-10-15-7-4-3-5-8-15;/h3-9,12,16,18H,1,10-11,13H2,2H3;1H.
What are the key properties of 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride?
1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-3-methyl-N-(2-phenylethyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 2942979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).