(E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine

C11H16BrNS — CID 115381593

IUPAC(E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNC/C(C)=C/c1sccc1Br
InChIInChI=1S/C11H16BrNS/c1-3-5-13-8-9(2)7-11-10(12)4-6-14-11/h4,6-7,13H,3,5,8H2,1-2H3/b9-7+
InChIKeyZMKOFNFNYDQFHM-VQHVLOKHSA-N
MW274.23 g/mol
LogP3.91
Rot. Bonds5

About (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine

(E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 115381593) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID115381593
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name(E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNC/C(C)=C/c1sccc1Br
InChIInChI=1S/C11H16BrNS/c1-3-5-13-8-9(2)7-11-10(12)4-6-14-11/h4,6-7,13H,3,5,8H2,1-2H3/b9-7+
InChIKeyZMKOFNFNYDQFHM-VQHVLOKHSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.91
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

2-methyl-3-(3-methylthiophen-2-yl)-N-propylprop-2-en-1-amine
CID 79340295
3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341442
3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 102845636
3-bromo-2-(2,2-dibromoethenyl)thiophene
CID 86003937
3-(4-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 79426916
3-[5-(4-bromophenyl)furan-2-yl]-2-methyl-N-propylprop-2-en-1-amine
CID 79341535
3-(3-bromothiophen-2-yl)-N-propylpropan-1-amine
CID 62530405
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341127
2-methyl-3-(4-propan-2-yloxyphenyl)-N-propylprop-2-en-1-amine
CID 79340910
1-(3-bromothiophen-2-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66039628
3-(3,5-dimethoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340398
N-ethyl-2-methyl-3-thiophen-2-ylprop-2-en-1-amine
CID 79341006

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine (CID 115381593) is (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine is CCCNC/C(C)=C/c1sccc1Br.
What is the InChIKey of (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is ZMKOFNFNYDQFHM-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-3-5-13-8-9(2)7-11-10(12)4-6-14-11/h4,6-7,13H,3,5,8H2,1-2H3/b9-7+.
What are the key properties of (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
(E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 274.23 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 115381593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).