2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol

C10H16BrNOS — CID 79601488

IUPAC2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)c1cscc1Br
InChIInChI=1S/C10H16BrNOS/c1-3-4-12-7-10(2,13)8-5-14-6-9(8)11/h5-6,12-13H,3-4,7H2,1-2H3
InChIKeyDDPZPYNAAZKFKV-UHFFFAOYSA-N
MW278.21 g/mol
LogP2.72
Rot. Bonds5

About 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol

2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol (PubChem CID 79601488) has the molecular formula C10H16BrNOS and a molecular weight of 278.21 g/mol. Its IUPAC name is 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol.

Molecular Properties

Compound Name2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol
PubChem CID79601488
Molecular FormulaC10H16BrNOS
Molecular Weight278.21 g/mol
Exact Mass277.01
IUPAC Name2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)c1cscc1Br
InChIInChI=1S/C10H16BrNOS/c1-3-4-12-7-10(2,13)8-5-14-6-9(8)11/h5-6,12-13H,3-4,7H2,1-2H3
InChIKeyDDPZPYNAAZKFKV-UHFFFAOYSA-N
XLogP2.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol?
The IUPAC name of 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol (CID 79601488) is 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol.
What is the SMILES notation for 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol?
The canonical SMILES for 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol is CCCNCC(C)(O)c1cscc1Br.
What is the InChIKey of 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol?
The InChIKey is DDPZPYNAAZKFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNOS/c1-3-4-12-7-10(2,13)8-5-14-6-9(8)11/h5-6,12-13H,3-4,7H2,1-2H3.
What are the key properties of 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol?
2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol has a molecular weight of 278.21 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-3-yl)-1-(propylamino)propan-2-ol is sourced from PubChem (CID 79601488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).