N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine

C22H33FN2O — CID 17214750

IUPACN',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C22H33FN2O/c1-3-5-15-25(16-6-4-2)17-9-14-24-18-19-12-13-22(26-19)20-10-7-8-11-21(20)23/h7-8,10-13,24H,3-6,9,14-18H2,1-2H3
InChIKeySQLLCBLOQVJYOY-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.47
Rot. Bonds13

About N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine

N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine (PubChem CID 17214750) has the molecular formula C22H33FN2O and a molecular weight of 360.52 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine
PubChem CID17214750
Molecular FormulaC22H33FN2O
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC NameN',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C22H33FN2O/c1-3-5-15-25(16-6-4-2)17-9-14-24-18-19-12-13-22(26-19)20-10-7-8-11-21(20)23/h7-8,10-13,24H,3-6,9,14-18H2,1-2H3
InChIKeySQLLCBLOQVJYOY-UHFFFAOYSA-N
XLogP5.47
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17331952
2-[3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214280
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-3-methoxypropan-1-amine
CID 17206989
2-[[5-(2-fluorophenyl)furan-2-yl]methylamino]ethanol;hydrochloride
CID 6464178
N',N'-dibutyl-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]propane-1,3-diamine
CID 17214901
N',N'-dibutyl-N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propane-1,3-diamine
CID 17214757
4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17214899
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 4723490
3-butoxy-N-[[5-(2-chlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207893
N-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine
CID 43624682
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724191
2-(3,4-dimethoxyphenyl)-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]ethanamine
CID 4723460

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine (CID 17214750) is N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCc1ccc(-c2ccccc2F)o1.
What is the InChIKey of N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine?
The InChIKey is SQLLCBLOQVJYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O/c1-3-5-15-25(16-6-4-2)17-9-14-24-18-19-12-13-22(26-19)20-10-7-8-11-21(20)23/h7-8,10-13,24H,3-6,9,14-18H2,1-2H3.
What are the key properties of N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine has a molecular weight of 360.52 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 17214750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).