N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide

C17H21BrN2O2 — CID 119109251

IUPACN-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C17H21BrN2O2/c1-12(2)17(21)20-9-8-19-11-15-6-7-16(22-15)13-4-3-5-14(18)10-13/h3-7,10,12,19H,8-9,11H2,1-2H3,(H,20,21)
InChIKeyMMDCJLVFIWKXKA-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.57
Rot. Bonds7

About N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide

N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide (PubChem CID 119109251) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide
PubChem CID119109251
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC NameN-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C17H21BrN2O2/c1-12(2)17(21)20-9-8-19-11-15-6-7-16(22-15)13-4-3-5-14(18)10-13/h3-7,10,12,19H,8-9,11H2,1-2H3,(H,20,21)
InChIKeyMMDCJLVFIWKXKA-UHFFFAOYSA-N
XLogP3.57
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.57
H-Bond Donors ≤ 52
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-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide (CID 119109251) is N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNCc1ccc(-c2cccc(Br)c2)o1.
What is the InChIKey of N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide?
The InChIKey is MMDCJLVFIWKXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-12(2)17(21)20-9-8-19-11-15-6-7-16(22-15)13-4-3-5-14(18)10-13/h3-7,10,12,19H,8-9,11H2,1-2H3,(H,20,21).
What are the key properties of N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide?
N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide has a molecular weight of 365.27 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 119109251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).