2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine

C17H28BrNS — CID 106042535

IUPAC2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine
SMILESCC(C)(C)C1CCC(CNCCc2ccc(Br)s2)CC1
InChIInChI=1S/C17H28BrNS/c1-17(2,3)14-6-4-13(5-7-14)12-19-11-10-15-8-9-16(18)20-15/h8-9,13-14,19H,4-7,10-12H2,1-3H3
InChIKeyQCXOQRUEIMFNQV-UHFFFAOYSA-N
MW358.39 g/mol
LogP5.50
Rot. Bonds5

About 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine

2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine (PubChem CID 106042535) has the molecular formula C17H28BrNS and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine
PubChem CID106042535
Molecular FormulaC17H28BrNS
Molecular Weight358.39 g/mol
Exact Mass357.11
IUPAC Name2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine
SMILESCC(C)(C)C1CCC(CNCCc2ccc(Br)s2)CC1
InChIInChI=1S/C17H28BrNS/c1-17(2,3)14-6-4-13(5-7-14)12-19-11-10-15-8-9-16(18)20-15/h8-9,13-14,19H,4-7,10-12H2,1-3H3
InChIKeyQCXOQRUEIMFNQV-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.50
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-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111863259
2-[2-(5-bromothiophen-2-yl)ethylamino]-N-(cyclopropylmethyl)acetamide
CID 106047038
N-[(5-bromothiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 43298343
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea
CID 97227549
N-[2-(5-bromothiophen-2-yl)ethyl]-1-cyclopropylpropan-2-amine
CID 115712482
N-[(4-tert-butylcyclohexyl)methyl]propan-1-amine
CID 63506241
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62592209
2-(5-bromothiophen-2-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 106047186
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropylpropanamide
CID 112735476
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline
CID 115212276
2-(5-bromothiophen-2-yl)-N-(2-propoxyethyl)ethanamine
CID 106047173

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine (CID 106042535) is 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine is CC(C)(C)C1CCC(CNCCc2ccc(Br)s2)CC1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine?
The InChIKey is QCXOQRUEIMFNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNS/c1-17(2,3)14-6-4-13(5-7-14)12-19-11-10-15-8-9-16(18)20-15/h8-9,13-14,19H,4-7,10-12H2,1-3H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine?
2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine has a molecular weight of 358.39 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 106042535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).