N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine

C17H19NO — CID 155392799

IUPACN-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C#Cc2ccc(C)cc2)o1
InChIInChI=1S/C17H19NO/c1-3-12-18-13-17-11-10-16(19-17)9-8-15-6-4-14(2)5-7-15/h4-7,10-11,18H,3,12-13H2,1-2H3
InChIKeyWTFQQXPIMHYASX-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.49
Rot. Bonds4

About N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine

N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine (PubChem CID 155392799) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine
PubChem CID155392799
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC NameN-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C#Cc2ccc(C)cc2)o1
InChIInChI=1S/C17H19NO/c1-3-12-18-13-17-11-10-16(19-17)9-8-15-6-4-14(2)5-7-15/h4-7,10-11,18H,3,12-13H2,1-2H3
InChIKeyWTFQQXPIMHYASX-UHFFFAOYSA-N
XLogP3.49
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624804
N,2,4-trimethyl-N-[[5-(propylaminomethyl)furan-2-yl]methyl]aniline
CID 62436005
N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624854
1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone
CID 139401599
N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 4725254
5-[[2-[ethyl(methyl)amino]ethylamino]methyl]furan-2-carbonitrile
CID 115652842
4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde
CID 139401624
5-[(2-methoxyethylamino)methyl]furan-2-carbonitrile
CID 115651300
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile
CID 106951094
N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
CID 106889016
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine (CID 155392799) is N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine is CCCNCc1ccc(C#Cc2ccc(C)cc2)o1.
What is the InChIKey of N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine?
The InChIKey is WTFQQXPIMHYASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-3-12-18-13-17-11-10-16(19-17)9-8-15-6-4-14(2)5-7-15/h4-7,10-11,18H,3,12-13H2,1-2H3.
What are the key properties of N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine?
N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine has a molecular weight of 253.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-methylphenyl)ethynyl]furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 155392799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).