N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine

C10H14BrNS — CID 103527779

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(Br)s1
InChIInChI=1S/C10H14BrNS/c1-8(2)5-6-12-7-9-3-4-10(11)13-9/h3-5,12H,6-7H2,1-2H3
InChIKeyOMOUMBYWHMWZDP-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.57
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine

N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 103527779) has the molecular formula C10H14BrNS and a molecular weight of 260.20 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine
PubChem CID103527779
Molecular FormulaC10H14BrNS
Molecular Weight260.20 g/mol
Exact Mass259.00
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(Br)s1
InChIInChI=1S/C10H14BrNS/c1-8(2)5-6-12-7-9-3-4-10(11)13-9/h3-5,12H,6-7H2,1-2H3
InChIKeyOMOUMBYWHMWZDP-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine
CID 103817594
(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine
CID 107898810
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride
CID 91663076
4-[[(5-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60744040
1-[(5-bromothiophen-2-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 111118505
2-[(5-bromothiophen-2-yl)methylamino]-N'-hydroxyethanimidamide
CID 77030355
N-[(5-bromothiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 43298343
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine (CID 103527779) is N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is OMOUMBYWHMWZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNS/c1-8(2)5-6-12-7-9-3-4-10(11)13-9/h3-5,12H,6-7H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine?
N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 260.20 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103527779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).