3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide

C12H19BrN2OS — CID 54893334

IUPAC3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1csc(Br)c1
InChIInChI=1S/C12H19BrN2OS/c1-3-9(2)15-12(16)4-5-14-7-10-6-11(13)17-8-10/h6,8-9,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyVTGJMZGSSBBASL-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.90
Rot. Bonds7

About 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide

3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide (PubChem CID 54893334) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
PubChem CID54893334
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1csc(Br)c1
InChIInChI=1S/C12H19BrN2OS/c1-3-9(2)15-12(16)4-5-14-7-10-6-11(13)17-8-10/h6,8-9,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyVTGJMZGSSBBASL-UHFFFAOYSA-N
XLogP2.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.90
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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Related Compounds

3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide
CID 79419396
N-butan-2-yl-3-(1,3-thiazol-2-ylmethylamino)propanamide
CID 63002028
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
3-[(4-bromo-3-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
CID 60957093
N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 54893410
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
4-[(5-bromothiophen-3-yl)methylamino]butanoic acid
CID 43473757
N-butan-2-yl-3-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 60956727
3-[(5-bromo-2-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 103792629
3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 66160355

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide (CID 54893334) is 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNCc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide?
The InChIKey is VTGJMZGSSBBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-3-9(2)15-12(16)4-5-14-7-10-6-11(13)17-8-10/h6,8-9,14H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide?
3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide has a molecular weight of 319.27 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 54893334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).