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

C11H17BrN2OS — CID 43431968

IUPACN-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1csc(Br)c1
InChIInChI=1S/C11H17BrN2OS/c1-8(2)11(15)14-4-3-13-6-9-5-10(12)16-7-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyDDEDZWAOOVZVRZ-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.37
Rot. Bonds6

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

N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide (PubChem CID 43431968) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide
PubChem CID43431968
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC NameN-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1csc(Br)c1
InChIInChI=1S/C11H17BrN2OS/c1-8(2)11(15)14-4-3-13-6-9-5-10(12)16-7-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyDDEDZWAOOVZVRZ-UHFFFAOYSA-N
XLogP2.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.37
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-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide (CID 43431968) is N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNCc1csc(Br)c1.
What is the InChIKey of N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide?
The InChIKey is DDEDZWAOOVZVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-8(2)11(15)14-4-3-13-6-9-5-10(12)16-7-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide?
N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide has a molecular weight of 305.24 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 43431968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).