N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine

C14H20BrNS — CID 106657198

IUPACN-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)c1csc(Br)c1
InChIInChI=1S/C14H20BrNS/c1-2-16-14(12-9-13(15)17-10-12)11-7-5-3-4-6-8-11/h7,9-10,14,16H,2-6,8H2,1H3
InChIKeyNEOKYMWBQDERBB-UHFFFAOYSA-N
MW314.29 g/mol
LogP5.05
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine

N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine (PubChem CID 106657198) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine
PubChem CID106657198
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC NameN-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)c1csc(Br)c1
InChIInChI=1S/C14H20BrNS/c1-2-16-14(12-9-13(15)17-10-12)11-7-5-3-4-6-8-11/h7,9-10,14,16H,2-6,8H2,1H3
InChIKeyNEOKYMWBQDERBB-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.29
LogP ≤ 55.05
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-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methanol
CID 106657822
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-bromo-5-chlorophenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 107950541
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 106656476
N-[cycloocten-1-yl(1,3-thiazol-5-yl)methyl]ethanamine
CID 106654007
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 81471848
N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656144

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine (CID 106657198) is N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine is CCNC(C1=CCCCCC1)c1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine?
The InChIKey is NEOKYMWBQDERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-2-16-14(12-9-13(15)17-10-12)11-7-5-3-4-6-8-11/h7,9-10,14,16H,2-6,8H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine?
N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine has a molecular weight of 314.29 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine is sourced from PubChem (CID 106657198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).