3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide

C11H17BrN2OS — CID 60762193

IUPAC3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1cc(Br)cs1
InChIInChI=1S/C11H17BrN2OS/c1-8(2)14-11(15)3-4-13-6-10-5-9(12)7-16-10/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyIYQQALIEAVHTFT-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.51
Rot. Bonds6

About 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide

3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 60762193) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
PubChem CID60762193
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1cc(Br)cs1
InChIInChI=1S/C11H17BrN2OS/c1-8(2)14-11(15)3-4-13-6-10-5-9(12)7-16-10/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyIYQQALIEAVHTFT-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide (CID 60762193) is 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNCc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is IYQQALIEAVHTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-8(2)14-11(15)3-4-13-6-10-5-9(12)7-16-10/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide?
3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 305.24 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 60762193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).