N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine

C16H18FNO — CID 106180699

IUPACN-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C16H18FNO/c1-12(2)9-10-18-11-15-7-8-16(19-15)13-3-5-14(17)6-4-13/h3-9,18H,10-11H2,1-2H3
InChIKeyNCOHHOXUCQBUSH-UHFFFAOYSA-N
MW259.32 g/mol
LogP4.14
Rot. Bonds5

About N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine

N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine (PubChem CID 106180699) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine
PubChem CID106180699
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC NameN-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C16H18FNO/c1-12(2)9-10-18-11-15-7-8-16(19-15)13-3-5-14(17)6-4-13/h3-9,18H,10-11H2,1-2H3
InChIKeyNCOHHOXUCQBUSH-UHFFFAOYSA-N
XLogP4.14
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 54.14
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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Related Compounds

(E)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]pent-3-en-1-amine
CID 115629192
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-methylsulfanylethanamine
CID 60663627
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]heptan-1-amine
CID 4723512
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 4723536
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 4723780
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17331982
3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile
CID 62648146
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylpentan-3-amine
CID 106328262
(2S)-2-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methylbutan-1-ol
CID 79253494
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]pent-4-yn-1-amine
CID 103701717
4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056095
1-[5-(4-fluorophenyl)furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61034800

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine (CID 106180699) is N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCc1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine?
The InChIKey is NCOHHOXUCQBUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-12(2)9-10-18-11-15-7-8-16(19-15)13-3-5-14(17)6-4-13/h3-9,18H,10-11H2,1-2H3.
What are the key properties of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine?
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine has a molecular weight of 259.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 106180699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).