3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine

C11H18BrNO2S — CID 79494993

IUPAC3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1cc(Br)cs1
InChIInChI=1S/C11H18BrNO2S/c1-3-14-11(15-4-2)10(13)6-9-5-8(12)7-16-9/h5,7,10-11H,3-4,6,13H2,1-2H3
InChIKeyDWTLRQOGQMVJKN-UHFFFAOYSA-N
MW308.24 g/mol
LogP2.78
Rot. Bonds7

About 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine

3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine (PubChem CID 79494993) has the molecular formula C11H18BrNO2S and a molecular weight of 308.24 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine
PubChem CID79494993
Molecular FormulaC11H18BrNO2S
Molecular Weight308.24 g/mol
Exact Mass307.02
IUPAC Name3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1cc(Br)cs1
InChIInChI=1S/C11H18BrNO2S/c1-3-14-11(15-4-2)10(13)6-9-5-8(12)7-16-9/h5,7,10-11H,3-4,6,13H2,1-2H3
InChIKeyDWTLRQOGQMVJKN-UHFFFAOYSA-N
XLogP2.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromothiophen-2-yl)butan-2-ylhydrazine
CID 105201113
2-[(4-bromothiophen-2-yl)methyl]butan-1-amine
CID 62503815
2-(4-bromothiophen-2-yl)-1-(2,6-dimethoxyphenyl)ethanamine
CID 115847619
1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol
CID 116752512
4-(4-bromothiophen-2-yl)-2,3-dimethylbutan-1-amine
CID 81009780
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314
2-(4-bromothiophen-2-yl)-1-(5-ethylthiophen-2-yl)ethanamine
CID 115847964
[1-(4-bromothiophen-2-yl)-3-ethylsulfanylpropan-2-yl]hydrazine
CID 105225472
4-bromo-2-(3-bromo-2-methylpropyl)thiophene
CID 66050484
[1-(4-bromothiophen-2-yl)-3-methylsulfanylpropan-2-yl]hydrazine
CID 105214014
2-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-1-amine
CID 62504678
2-[(4-bromothiophen-2-yl)methyl]butan-1-ol
CID 66059833

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine (CID 79494993) is 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine is CCOC(OCC)C(N)Cc1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine?
The InChIKey is DWTLRQOGQMVJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2S/c1-3-14-11(15-4-2)10(13)6-9-5-8(12)7-16-9/h5,7,10-11H,3-4,6,13H2,1-2H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine?
3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine has a molecular weight of 308.24 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine is sourced from PubChem (CID 79494993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).