1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine

C14H23Br2NS — CID 114752623

IUPAC1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H23Br2NS/c1-3-5-6-7-8-12(17-9-4-2)13-10-11(15)14(16)18-13/h10,12,17H,3-9H2,1-2H3
InChIKeyMGALYQGTPDWWPK-UHFFFAOYSA-N
MW397.22 g/mol
LogP6.28
Rot. Bonds9

About 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine

1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine (PubChem CID 114752623) has the molecular formula C14H23Br2NS and a molecular weight of 397.22 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine
PubChem CID114752623
Molecular FormulaC14H23Br2NS
Molecular Weight397.22 g/mol
Exact Mass394.99
IUPAC Name1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H23Br2NS/c1-3-5-6-7-8-12(17-9-4-2)13-10-11(15)14(16)18-13/h10,12,17H,3-9H2,1-2H3
InChIKeyMGALYQGTPDWWPK-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.22
LogP ≤ 56.28
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

1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine
CID 80535572
1-(4-bromo-5-methylthiophen-2-yl)-N-propyldecan-1-amine
CID 102827908
1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine
CID 102827771
1-(4,5-dibromothiophen-2-yl)-N-methylundecan-1-amine
CID 115845955
1-(4,5-dibromothiophen-2-yl)decylhydrazine
CID 105293426
1-(4,5-dibromothiophen-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105023820
1-(4,5-dibromothiophen-2-yl)-N-ethylpentan-1-amine
CID 80533934
1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 115793519
2,3-dibromo-5-(1-bromododecyl)thiophene
CID 80534369
1-(4,5-dibromothiophen-2-yl)heptan-1-ol
CID 114753442
1-(4,5-dibromothiophen-2-yl)octan-1-ol
CID 80535373
N-[1-(4,5-dibromothiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 105007809

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine (CID 114752623) is 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine is CCCCCCC(NCCC)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine?
The InChIKey is MGALYQGTPDWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Br2NS/c1-3-5-6-7-8-12(17-9-4-2)13-10-11(15)14(16)18-13/h10,12,17H,3-9H2,1-2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine?
1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine has a molecular weight of 397.22 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine is sourced from PubChem (CID 114752623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).