N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine

C13H18BrN3S — CID 66150379

IUPACN-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cncn1Cc1cc(Br)cs1
InChIInChI=1S/C13H18BrN3S/c1-13(2,3)16-6-11-5-15-9-17(11)7-12-4-10(14)8-18-12/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyFILULLDWSUWPJS-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.64
Rot. Bonds4

About N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66150379) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID66150379
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC NameN-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cncn1Cc1cc(Br)cs1
InChIInChI=1S/C13H18BrN3S/c1-13(2,3)16-6-11-5-15-9-17(11)7-12-4-10(14)8-18-12/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyFILULLDWSUWPJS-UHFFFAOYSA-N
XLogP3.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine (CID 66150379) is N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cncn1Cc1cc(Br)cs1.
What is the InChIKey of N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is FILULLDWSUWPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-13(2,3)16-6-11-5-15-9-17(11)7-12-4-10(14)8-18-12/h4-5,8-9,16H,6-7H2,1-3H3.
What are the key properties of N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 328.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromothiophen-2-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66150379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).