N-[(2-bromothiophen-3-yl)methyl]butan-1-amine

C9H14BrNS — CID 102596678

IUPACN-[(2-bromothiophen-3-yl)methyl]butan-1-amine
SMILESCCCCNCc1ccsc1Br
InChIInChI=1S/C9H14BrNS/c1-2-3-5-11-7-8-4-6-12-9(8)10/h4,6,11H,2-3,5,7H2,1H3
InChIKeyGFXSAKWZBAIMQL-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.40
Rot. Bonds5

About N-[(2-bromothiophen-3-yl)methyl]butan-1-amine

N-[(2-bromothiophen-3-yl)methyl]butan-1-amine (PubChem CID 102596678) has the molecular formula C9H14BrNS and a molecular weight of 248.19 g/mol. Its IUPAC name is N-[(2-bromothiophen-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2-bromothiophen-3-yl)methyl]butan-1-amine
PubChem CID102596678
Molecular FormulaC9H14BrNS
Molecular Weight248.19 g/mol
Exact Mass247.00
IUPAC NameN-[(2-bromothiophen-3-yl)methyl]butan-1-amine
SMILESCCCCNCc1ccsc1Br
InChIInChI=1S/C9H14BrNS/c1-2-3-5-11-7-8-4-6-12-9(8)10/h4,6,11H,2-3,5,7H2,1H3
InChIKeyGFXSAKWZBAIMQL-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromothiophen-3-yl)methyl]butan-1-amine?
The IUPAC name of N-[(2-bromothiophen-3-yl)methyl]butan-1-amine (CID 102596678) is N-[(2-bromothiophen-3-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(2-bromothiophen-3-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(2-bromothiophen-3-yl)methyl]butan-1-amine is CCCCNCc1ccsc1Br.
What is the InChIKey of N-[(2-bromothiophen-3-yl)methyl]butan-1-amine?
The InChIKey is GFXSAKWZBAIMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS/c1-2-3-5-11-7-8-4-6-12-9(8)10/h4,6,11H,2-3,5,7H2,1H3.
What are the key properties of N-[(2-bromothiophen-3-yl)methyl]butan-1-amine?
N-[(2-bromothiophen-3-yl)methyl]butan-1-amine has a molecular weight of 248.19 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromothiophen-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 102596678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).