N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine

C15H18ClFN2O — CID 4724592

IUPACN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C15H18ClFN2O/c1-19(2)8-7-18-10-12-4-6-15(20-12)11-3-5-14(17)13(16)9-11/h3-6,9,18H,7-8,10H2,1-2H3
InChIKeyBNTZQRQTCDFDIJ-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.39
Rot. Bonds6

About N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 4724592) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID4724592
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C15H18ClFN2O/c1-19(2)8-7-18-10-12-4-6-15(20-12)11-3-5-14(17)13(16)9-11/h3-6,9,18H,7-8,10H2,1-2H3
InChIKeyBNTZQRQTCDFDIJ-UHFFFAOYSA-N
XLogP3.39
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.39
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-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 4724592) is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is BNTZQRQTCDFDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-19(2)8-7-18-10-12-4-6-15(20-12)11-3-5-14(17)13(16)9-11/h3-6,9,18H,7-8,10H2,1-2H3.
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 296.77 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 4724592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).