1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol

C13H23BrN2OS — CID 115475103

IUPAC1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol
SMILESCN(Cc1cc(Br)cs1)CC(O)CNC(C)(C)C
InChIInChI=1S/C13H23BrN2OS/c1-13(2,3)15-6-11(17)7-16(4)8-12-5-10(14)9-18-12/h5,9,11,15,17H,6-8H2,1-4H3
InChIKeyZSMGXWUBIGEFPI-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.69
Rot. Bonds6

About 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol

1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol (PubChem CID 115475103) has the molecular formula C13H23BrN2OS and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol
PubChem CID115475103
Molecular FormulaC13H23BrN2OS
Molecular Weight335.31 g/mol
Exact Mass334.07
IUPAC Name1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol
SMILESCN(Cc1cc(Br)cs1)CC(O)CNC(C)(C)C
InChIInChI=1S/C13H23BrN2OS/c1-13(2,3)15-6-11(17)7-16(4)8-12-5-10(14)9-18-12/h5,9,11,15,17H,6-8H2,1-4H3
InChIKeyZSMGXWUBIGEFPI-UHFFFAOYSA-N
XLogP2.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol (CID 115475103) is 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol is CN(Cc1cc(Br)cs1)CC(O)CNC(C)(C)C.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol?
The InChIKey is ZSMGXWUBIGEFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2OS/c1-13(2,3)15-6-11(17)7-16(4)8-12-5-10(14)9-18-12/h5,9,11,15,17H,6-8H2,1-4H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol?
1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol has a molecular weight of 335.31 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 115475103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).