N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

C16H21BrN2O — CID 4723774

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H21BrN2O/c1-19(2)11-3-10-18-12-15-8-9-16(20-15)13-4-6-14(17)7-5-13/h4-9,18H,3,10-12H2,1-2H3
InChIKeyORLBIJIONZCIOC-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.75
Rot. Bonds7

About N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 4723774) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID4723774
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H21BrN2O/c1-19(2)11-3-10-18-12-15-8-9-16(20-15)13-4-6-14(17)7-5-13/h4-9,18H,3,10-12H2,1-2H3
InChIKeyORLBIJIONZCIOC-UHFFFAOYSA-N
XLogP3.75
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 4723774) is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ORLBIJIONZCIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-19(2)11-3-10-18-12-15-8-9-16(20-15)13-4-6-14(17)7-5-13/h4-9,18H,3,10-12H2,1-2H3.
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 337.26 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 4723774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).