N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine

C12H16BrNS — CID 60744369

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine
SMILESBrc1ccc(CNCC2CC=CCC2)s1
InChIInChI=1S/C12H16BrNS/c13-12-7-6-11(15-12)9-14-8-10-4-2-1-3-5-10/h1-2,6-7,10,14H,3-5,8-9H2
InChIKeyDLCKERRWLLWFOZ-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.96
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine

N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine (PubChem CID 60744369) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine
PubChem CID60744369
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine
SMILESBrc1ccc(CNCC2CC=CCC2)s1
InChIInChI=1S/C12H16BrNS/c13-12-7-6-11(15-12)9-14-8-10-4-2-1-3-5-10/h1-2,6-7,10,14H,3-5,8-9H2
InChIKeyDLCKERRWLLWFOZ-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 43298343
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
[4-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]methanol
CID 103753139
4-N-[(5-bromothiophen-2-yl)methyl]cyclohexane-1,4-diamine
CID 62314221
N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 54895688
N-[(5-bromothiophen-2-yl)methyl]-1-(2-methylpyrrolidin-3-yl)methanamine
CID 79384245
N-[(5-bromothiophen-2-yl)methyl]cyclododecanamine
CID 63452326
N-[(5-bromothiophen-2-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95159793
1-cyclohex-3-en-1-yl-N-[(2-cyclopropylphenyl)methyl]methanamine
CID 79979311
5-bromo-N-(cyclohex-3-en-1-ylmethyl)-1,3-thiazol-2-amine
CID 130641123
2-(azetidin-3-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 116680120
N-[(5-bromothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63452327

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine (CID 60744369) is N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine is Brc1ccc(CNCC2CC=CCC2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine?
The InChIKey is DLCKERRWLLWFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-12-7-6-11(15-12)9-14-8-10-4-2-1-3-5-10/h1-2,6-7,10,14H,3-5,8-9H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine?
N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine has a molecular weight of 286.24 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine is sourced from PubChem (CID 60744369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).