N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine

C14H22BrNO2S — CID 129403077

IUPACN-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine
SMILESC[C@@H](NCCCOC1CCOCC1)c1cc(Br)cs1
InChIInChI=1S/C14H22BrNO2S/c1-11(14-9-12(15)10-19-14)16-5-2-6-18-13-3-7-17-8-4-13/h9-11,13,16H,2-8H2,1H3/t11-/m1/s1
InChIKeyTXQIFVDICHLYCL-LLVKDONJSA-N
MW348.31 g/mol
LogP3.75
Rot. Bonds7

About N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine

N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine (PubChem CID 129403077) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine
PubChem CID129403077
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine
SMILESC[C@@H](NCCCOC1CCOCC1)c1cc(Br)cs1
InChIInChI=1S/C14H22BrNO2S/c1-11(14-9-12(15)10-19-14)16-5-2-6-18-13-3-7-17-8-4-13/h9-11,13,16H,2-8H2,1H3/t11-/m1/s1
InChIKeyTXQIFVDICHLYCL-LLVKDONJSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine?
The IUPAC name of N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine (CID 129403077) is N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine.
What is the SMILES notation for N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine?
The canonical SMILES for N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine is C[C@@H](NCCCOC1CCOCC1)c1cc(Br)cs1.
What is the InChIKey of N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine?
The InChIKey is TXQIFVDICHLYCL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-11(14-9-12(15)10-19-14)16-5-2-6-18-13-3-7-17-8-4-13/h9-11,13,16H,2-8H2,1H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine?
N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine is sourced from PubChem (CID 129403077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).