4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine

C9H14BrNS — CID 79991817

IUPAC4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine
SMILESCc1cc(CCCCN)sc1Br
InChIInChI=1S/C9H14BrNS/c1-7-6-8(12-9(7)10)4-2-3-5-11/h6H,2-5,11H2,1H3
InChIKeyJRSHVMAWRDGZPF-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.10
Rot. Bonds4

About 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine

4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine (PubChem CID 79991817) has the molecular formula C9H14BrNS and a molecular weight of 248.19 g/mol. Its IUPAC name is 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine
PubChem CID79991817
Molecular FormulaC9H14BrNS
Molecular Weight248.19 g/mol
Exact Mass247.00
IUPAC Name4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine
SMILESCc1cc(CCCCN)sc1Br
InChIInChI=1S/C9H14BrNS/c1-7-6-8(12-9(7)10)4-2-3-5-11/h6H,2-5,11H2,1H3
InChIKeyJRSHVMAWRDGZPF-UHFFFAOYSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.10
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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Related Compounds

6-(5-bromo-4-methylthiophen-2-yl)hexan-1-amine
CID 79990966
6-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)hexan-1-amine
CID 79992354
(2-bromo-5-hexylthiophen-3-yl)methanamine
CID 114748653
1-(5-bromo-4-methylthiophen-2-yl)propan-2-amine;hydrochloride
CID 170894341
2-(4-aminobutyl)-5-methylbenzene-1,4-diamine
CID 129127389
7-[5-(5-aminopentyl)thiophen-2-yl]heptan-1-amine
CID 10802883
N-[(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79982113
4-(2,3,5,6-tetramethylphenyl)butan-1-amine
CID 65300958
4-(2,4,6-trimethylphenyl)butan-1-amine
CID 19966399
2-amino-1-(5-bromo-4-methylthiophen-2-yl)ethanone
CID 79997206
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-methylpropan-2-amine
CID 79981229
6-(2,3,5,6-tetramethylphenyl)hexan-1-amine
CID 65300906

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine?
The IUPAC name of 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine (CID 79991817) is 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine.
What is the SMILES notation for 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine?
The canonical SMILES for 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine is Cc1cc(CCCCN)sc1Br.
What is the InChIKey of 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine?
The InChIKey is JRSHVMAWRDGZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS/c1-7-6-8(12-9(7)10)4-2-3-5-11/h6H,2-5,11H2,1H3.
What are the key properties of 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine?
4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine has a molecular weight of 248.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methylthiophen-2-yl)butan-1-amine is sourced from PubChem (CID 79991817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).