2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol

C12H20BrNOS — CID 79601292

IUPAC2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)c1cscc1Br
InChIInChI=1S/C12H20BrNOS/c1-9(2)6-14-5-4-12(3,15)10-7-16-8-11(10)13/h7-9,14-15H,4-6H2,1-3H3
InChIKeyZAOLVXHKWZHAAB-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.35
Rot. Bonds6

About 2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol

2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol (PubChem CID 79601292) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol.

Molecular Properties

Compound Name2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol
PubChem CID79601292
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC Name2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)c1cscc1Br
InChIInChI=1S/C12H20BrNOS/c1-9(2)6-14-5-4-12(3,15)10-7-16-8-11(10)13/h7-9,14-15H,4-6H2,1-3H3
InChIKeyZAOLVXHKWZHAAB-UHFFFAOYSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.35
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)-4-(2-methylpropylamino)butan-2-ol?
The IUPAC name of 2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol (CID 79601292) is 2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol.
What is the SMILES notation for 2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol?
The canonical SMILES for 2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol is CC(C)CNCCC(C)(O)c1cscc1Br.
What is the InChIKey of 2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol?
The InChIKey is ZAOLVXHKWZHAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-9(2)6-14-5-4-12(3,15)10-7-16-8-11(10)13/h7-9,14-15H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol?
2-(4-bromothiophen-3-yl)-4-(2-methylpropylamino)butan-2-ol has a molecular weight of 306.27 g/mol, XLogP of 3.35, 6 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)-4-(2-methylpropylamino)butan-2-ol is sourced from PubChem (CID 79601292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).