(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine

C14H16BrNOS — CID 81408946

IUPAC(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine
SMILESC[C@H](NCCOc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C14H16BrNOS/c1-11(14-3-2-10-18-14)16-8-9-17-13-6-4-12(15)5-7-13/h2-7,10-11,16H,8-9H2,1H3/t11-/m0/s1
InChIKeySPATVHHFAJUWCL-NSHDSACASA-N
MW326.26 g/mol
LogP4.24
Rot. Bonds6

About (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine

(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine (PubChem CID 81408946) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine
PubChem CID81408946
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine
SMILESC[C@H](NCCOc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C14H16BrNOS/c1-11(14-3-2-10-18-14)16-8-9-17-13-6-4-12(15)5-7-13/h2-7,10-11,16H,8-9H2,1H3/t11-/m0/s1
InChIKeySPATVHHFAJUWCL-NSHDSACASA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethylphenoxy)ethyl]-1-thiophen-2-ylethanamine
CID 55093036
1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 81408393
(1S)-N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1-thiophen-2-ylethanamine
CID 104562673
N-[2-(4-bromophenoxy)ethyl]-N-methyl-1-thiophen-2-ylethanamine
CID 60700084
N-[2-(4-bromophenoxy)ethyl]-1-(2-methylphenyl)ethanamine
CID 63490336
N-[2-(2-fluorophenoxy)ethyl]-1-thiophen-2-ylethanamine
CID 60693945
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81379643
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 81390396
3-(4-bromophenoxy)-1-thiophen-2-ylpropan-1-amine
CID 54971662
(1S)-N-[2-(2-methylpropoxy)ethyl]-1-thiophen-2-ylethanamine
CID 106452323
2-[2-[[(1S)-1-thiophen-2-ylethyl]amino]ethoxy]ethanol
CID 28727459
N-[2-(4-bromophenoxy)ethyl]-1-(3-chlorophenyl)ethanamine
CID 63491866

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine (CID 81408946) is (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine is C[C@H](NCCOc1ccc(Br)cc1)c1cccs1.
What is the InChIKey of (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine?
The InChIKey is SPATVHHFAJUWCL-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-11(14-3-2-10-18-14)16-8-9-17-13-6-4-12(15)5-7-13/h2-7,10-11,16H,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine?
(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine has a molecular weight of 326.26 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81408946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).