1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine

C13H14BrNOS — CID 131025395

IUPAC1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine
SMILESNC(COCc1ccccc1)c1cscc1Br
InChIInChI=1S/C13H14BrNOS/c14-12-9-17-8-11(12)13(15)7-16-6-10-4-2-1-3-5-10/h1-5,8-9,13H,6-7,15H2
InChIKeyOTPSBDRKZCRXFN-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.73
Rot. Bonds5

About 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine

1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine (PubChem CID 131025395) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine
PubChem CID131025395
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine
SMILESNC(COCc1ccccc1)c1cscc1Br
InChIInChI=1S/C13H14BrNOS/c14-12-9-17-8-11(12)13(15)7-16-6-10-4-2-1-3-5-10/h1-5,8-9,13H,6-7,15H2
InChIKeyOTPSBDRKZCRXFN-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromothiophen-3-yl)-2-propoxyethanamine
CID 79595871
1-bromo-2-(1-chloro-3-phenylmethoxypropan-2-yl)benzene
CID 102941003
2,2-dibromoethoxymethylbenzene
CID 14668834
1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
(2S)-2-amino-3-phenylmethoxypropane-1-thiol
CID 87876386
1-(furan-2-yl)-2-phenylmethoxyethanamine
CID 16788903
(4S)-4-amino-5-phenylmethoxypentanamide
CID 90463454
2,3-difluoropropoxymethylbenzene
CID 86233522
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S)-4-methyl-1-phenylmethoxypentan-2-amine
CID 13228786
4-methyl-1-phenylmethoxypentan-2-amine
CID 13228785

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine (CID 131025395) is 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine is NC(COCc1ccccc1)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine?
The InChIKey is OTPSBDRKZCRXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-12-9-17-8-11(12)13(15)7-16-6-10-4-2-1-3-5-10/h1-5,8-9,13H,6-7,15H2.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine?
1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine has a molecular weight of 312.23 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-phenylmethoxyethanamine is sourced from PubChem (CID 131025395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).