6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine

C15H26BrNS — CID 65306222

IUPAC6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine
SMILESCc1cc(Br)c(CCCCCCNC(C)(C)C)s1
InChIInChI=1S/C15H26BrNS/c1-12-11-13(16)14(18-12)9-7-5-6-8-10-17-15(2,3)4/h11,17H,5-10H2,1-4H3
InChIKeyFYBCSSDIHKMTSH-UHFFFAOYSA-N
MW332.35 g/mol
LogP5.31
Rot. Bonds7

About 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine

6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine (PubChem CID 65306222) has the molecular formula C15H26BrNS and a molecular weight of 332.35 g/mol. Its IUPAC name is 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine.

Molecular Properties

Compound Name6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine
PubChem CID65306222
Molecular FormulaC15H26BrNS
Molecular Weight332.35 g/mol
Exact Mass331.10
IUPAC Name6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine
SMILESCc1cc(Br)c(CCCCCCNC(C)(C)C)s1
InChIInChI=1S/C15H26BrNS/c1-12-11-13(16)14(18-12)9-7-5-6-8-10-17-15(2,3)4/h11,17H,5-10H2,1-4H3
InChIKeyFYBCSSDIHKMTSH-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine?
The IUPAC name of 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine (CID 65306222) is 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine.
What is the SMILES notation for 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine?
The canonical SMILES for 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine is Cc1cc(Br)c(CCCCCCNC(C)(C)C)s1.
What is the InChIKey of 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine?
The InChIKey is FYBCSSDIHKMTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNS/c1-12-11-13(16)14(18-12)9-7-5-6-8-10-17-15(2,3)4/h11,17H,5-10H2,1-4H3.
What are the key properties of 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine?
6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine has a molecular weight of 332.35 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-methylthiophen-2-yl)-N-tert-butylhexan-1-amine is sourced from PubChem (CID 65306222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).