(4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine

C13H18BrNS — CID 106653050

IUPAC(4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine
SMILESNC(C1=CCCCCCC1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrNS/c14-11-8-12(16-9-11)13(15)10-6-4-2-1-3-5-7-10/h6,8-9,13H,1-5,7,15H2
InChIKeyQEVQNZAXMZECAY-UHFFFAOYSA-N
MW300.26 g/mol
LogP4.79
Rot. Bonds2

About (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine

(4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine (PubChem CID 106653050) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine
PubChem CID106653050
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name(4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine
SMILESNC(C1=CCCCCCC1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrNS/c14-11-8-12(16-9-11)13(15)10-6-4-2-1-3-5-7-10/h6,8-9,13H,1-5,7,15H2
InChIKeyQEVQNZAXMZECAY-UHFFFAOYSA-N
XLogP4.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 54.79
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

(4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine
CID 106653049
cyclohexen-1-yl(thiophen-2-yl)methanamine
CID 62078485
cyclohepten-1-yl(thieno[3,2-b]thiophen-5-yl)methanamine
CID 80733888
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
(5-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106654768
(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106654796
(1S)-1-(4-bromothiophen-2-yl)ethanamine;hydrochloride
CID 155903190
[(1E)-cycloocten-1-yl]-(5-ethylthiophen-2-yl)methanamine
CID 106656355
cyclohepten-1-yl(1,3-thiazol-4-yl)methanamine
CID 82236016
(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methanol
CID 106657822
(4-bromothiophen-2-yl)-(5-methylthiophen-3-yl)methanamine
CID 65105046
(S)-(4-bromothiophen-2-yl)-cyclobutylmethanamine
CID 95457413

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine?
The IUPAC name of (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine (CID 106653050) is (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine.
What is the SMILES notation for (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine?
The canonical SMILES for (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine is NC(C1=CCCCCCC1)c1cc(Br)cs1.
What is the InChIKey of (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine?
The InChIKey is QEVQNZAXMZECAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c14-11-8-12(16-9-11)13(15)10-6-4-2-1-3-5-7-10/h6,8-9,13H,1-5,7,15H2.
What are the key properties of (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine?
(4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine has a molecular weight of 300.26 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-(cycloocten-1-yl)methanamine is sourced from PubChem (CID 106653050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).