N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine

C10H14BrNS — CID 115711129

IUPACN-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1cc(C)c(Br)s1
InChIInChI=1S/C10H14BrNS/c1-4-8(3)12-6-9-5-7(2)10(11)13-9/h4-5,8,12H,1,6H2,2-3H3
InChIKeyDUQXGRPMCONCGJ-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.48
Rot. Bonds4

About N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine

N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine (PubChem CID 115711129) has the molecular formula C10H14BrNS and a molecular weight of 260.20 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine
PubChem CID115711129
Molecular FormulaC10H14BrNS
Molecular Weight260.20 g/mol
Exact Mass259.00
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1cc(C)c(Br)s1
InChIInChI=1S/C10H14BrNS/c1-4-8(3)12-6-9-5-7(2)10(11)13-9/h4-5,8,12H,1,6H2,2-3H3
InChIKeyDUQXGRPMCONCGJ-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-bromo-4-methylthiophen-2-yl)methylamino]propan-1-ol
CID 103778243
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1,1-dicyclopropylmethanamine
CID 115710605
2-bromo-N-[(5-bromo-4-methylthiophen-2-yl)methyl]prop-2-en-1-amine
CID 115710741
N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691104
N-[(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79982113
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-methylpropan-2-amine
CID 79981229
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2,2-difluoroethanamine
CID 115407076
5-bromo-N-but-3-en-2-yl-4-methylthiophene-2-sulfonamide
CID 115692248
N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine
CID 115742295
(2R)-2-[(5-bromo-4-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 97230401
1-(5-bromo-4-methylthiophen-2-yl)propan-2-amine;hydrochloride
CID 170894341
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine
CID 115758057

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine (CID 115711129) is N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine is C=CC(C)NCc1cc(C)c(Br)s1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine?
The InChIKey is DUQXGRPMCONCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNS/c1-4-8(3)12-6-9-5-7(2)10(11)13-9/h4-5,8,12H,1,6H2,2-3H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine?
N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine has a molecular weight of 260.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine is sourced from PubChem (CID 115711129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).