N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine

C9H10BrNS — CID 130524653

IUPACN-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1cscc1Br
InChIInChI=1S/C9H10BrNS/c1-3-7(2)11-4-8-5-12-6-9(8)10/h1,5-7,11H,4H2,2H3
InChIKeyCWUUEMZUXFFXJO-UHFFFAOYSA-N
MW244.16 g/mol
LogP2.62
Rot. Bonds3

About N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine

N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine (PubChem CID 130524653) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine
PubChem CID130524653
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC NameN-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1cscc1Br
InChIInChI=1S/C9H10BrNS/c1-3-7(2)11-4-8-5-12-6-9(8)10/h1,5-7,11H,4H2,2H3
InChIKeyCWUUEMZUXFFXJO-UHFFFAOYSA-N
XLogP2.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide
CID 112739671
3-bromo-4-(bromomethyl)thiophene
CID 13354759
N-[(4-bromothiophen-3-yl)methyl]-2-methoxyethanamine
CID 79595767
N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine
CID 114414908
N-[(2-cyclopropylphenyl)methyl]but-3-yn-2-amine
CID 114415138
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876
2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline
CID 112739667
N-[(2,6-difluorophenyl)methyl]but-3-yn-2-amine
CID 114415538
1-(4-bromothiophen-3-yl)-4-methylpentan-3-amine
CID 79601574
N-[(4-bromothiophen-3-yl)methyl]-4-methylthiolan-3-amine
CID 126988168
N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine
CID 113482433
2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114417441

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine (CID 130524653) is N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine is C#CC(C)NCc1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine?
The InChIKey is CWUUEMZUXFFXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c1-3-7(2)11-4-8-5-12-6-9(8)10/h1,5-7,11H,4H2,2H3.
What are the key properties of N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine?
N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine has a molecular weight of 244.16 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 130524653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).