1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine

C15H26BrNS — CID 102827771

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cc(Br)c(C)s1
InChIInChI=1S/C15H26BrNS/c1-4-6-7-8-9-14(17-10-5-2)15-11-13(16)12(3)18-15/h11,14,17H,4-10H2,1-3H3
InChIKeyBVBXOEKEGNVFIR-UHFFFAOYSA-N
MW332.35 g/mol
LogP5.83
Rot. Bonds9

About 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine

1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine (PubChem CID 102827771) has the molecular formula C15H26BrNS and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine
PubChem CID102827771
Molecular FormulaC15H26BrNS
Molecular Weight332.35 g/mol
Exact Mass331.10
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cc(Br)c(C)s1
InChIInChI=1S/C15H26BrNS/c1-4-6-7-8-9-14(17-10-5-2)15-11-13(16)12(3)18-15/h11,14,17H,4-10H2,1-3H3
InChIKeyBVBXOEKEGNVFIR-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 55.83
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-bromo-5-methylthiophen-2-yl)-N-propyldecan-1-amine
CID 102827908
1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine
CID 80535572
1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine
CID 114752623
1-(4,5-dibromothiophen-2-yl)-N-methylundecan-1-amine
CID 115845955
1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine
CID 115832077
1-(4,5-dibromothiophen-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105023820
1-(4,5-dibromothiophen-2-yl)decylhydrazine
CID 105293426
1-(5-bromothiophen-3-yl)-N-propyldecan-1-amine
CID 105124423
1-(4-bromo-5-methylthiophen-2-yl)pentan-1-ol
CID 102829531
1-(4,5-dibromothiophen-2-yl)-N-ethylpentan-1-amine
CID 80533934
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988
1-(2,4-dibromophenyl)-N-propylheptan-1-amine
CID 107945392

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine (CID 102827771) is 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine is CCCCCCC(NCCC)c1cc(Br)c(C)s1.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine?
The InChIKey is BVBXOEKEGNVFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNS/c1-4-6-7-8-9-14(17-10-5-2)15-11-13(16)12(3)18-15/h11,14,17H,4-10H2,1-3H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine?
1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine has a molecular weight of 332.35 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine is sourced from PubChem (CID 102827771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).