furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium

C16H20NO+ — CID 6944805

IUPACfuran-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium
SMILESC=CC[C@@H]([NH2+]Cc1ccco1)c1ccc(C)cc1
InChIInChI=1S/C16H19NO/c1-3-5-16(14-9-7-13(2)8-10-14)17-12-15-6-4-11-18-15/h3-4,6-11,16-17H,1,5,12H2,2H3/p+1/t16-/m1/s1
InChIKeyLCKYLXSRRAZZBQ-MRXNPFEDSA-O
MW242.34 g/mol
LogP2.97
Rot. Bonds6

About furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium

furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium (PubChem CID 6944805) has the molecular formula C16H20NO+ and a molecular weight of 242.34 g/mol. Its IUPAC name is furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium.

Molecular Properties

Compound Namefuran-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium
PubChem CID6944805
Molecular FormulaC16H20NO+
Molecular Weight242.34 g/mol
Exact Mass242.15
IUPAC Namefuran-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium
SMILESC=CC[C@@H]([NH2+]Cc1ccco1)c1ccc(C)cc1
InChIInChI=1S/C16H19NO/c1-3-5-16(14-9-7-13(2)8-10-14)17-12-15-6-4-11-18-15/h3-4,6-11,16-17H,1,5,12H2,2H3/p+1/t16-/m1/s1
InChIKeyLCKYLXSRRAZZBQ-MRXNPFEDSA-O
XLogP2.97
TPSA29.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-1-(4-methylphenyl)but-3-en-1-amine
CID 3150629
furan-2-ylmethyl-[(1S)-2-(4-methoxyphenyl)-1-phenylethyl]azanium
CID 6944809
1-(furan-2-yl)pent-4-en-2-amine
CID 116660416
[(1R)-1-(furan-2-yl)but-3-enyl]-[(1S)-1-phenylethyl]azanium
CID 2430997
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7188482
4-(furan-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butan-2-amine
CID 81349893
4-(furan-2-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]butan-2-amine
CID 81349155
2-but-3-enylfuran
CID 11977163
1-(4-methylphenyl)prop-2-en-1-ol
CID 10931590
N-[2-(furan-2-yl)ethyl]but-3-en-2-amine
CID 107906669
1-(furan-2-yl)-N-methylbut-3-en-1-amine
CID 62715262
N-methyl-2-(4-methylphenyl)pent-4-en-1-amine
CID 154930772

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium?
The IUPAC name of furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium (CID 6944805) is furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium.
What is the SMILES notation for furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium?
The canonical SMILES for furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium is C=CC[C@@H]([NH2+]Cc1ccco1)c1ccc(C)cc1.
What is the InChIKey of furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium?
The InChIKey is LCKYLXSRRAZZBQ-MRXNPFEDSA-O. The full InChI is InChI=1S/C16H19NO/c1-3-5-16(14-9-7-13(2)8-10-14)17-12-15-6-4-11-18-15/h3-4,6-11,16-17H,1,5,12H2,2H3/p+1/t16-/m1/s1.
What are the key properties of furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium?
furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium has a molecular weight of 242.34 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl-[(1R)-1-(4-methylphenyl)but-3-enyl]azanium is sourced from PubChem (CID 6944805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).