N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine

C12H15Br2N3S — CID 114021743

IUPACN-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)sc1Br)c1nccn1C
InChIInChI=1S/C12H15Br2N3S/c1-3-4-15-10(12-16-5-6-17(12)2)8-7-9(13)18-11(8)14/h5-7,10,15H,3-4H2,1-2H3
InChIKeySAPDLUVORZVVTP-UHFFFAOYSA-N
MW393.15 g/mol
LogP4.10
Rot. Bonds5

About N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine

N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine (PubChem CID 114021743) has the molecular formula C12H15Br2N3S and a molecular weight of 393.15 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
PubChem CID114021743
Molecular FormulaC12H15Br2N3S
Molecular Weight393.15 g/mol
Exact Mass390.94
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)sc1Br)c1nccn1C
InChIInChI=1S/C12H15Br2N3S/c1-3-4-15-10(12-16-5-6-17(12)2)8-7-9(13)18-11(8)14/h5-7,10,15H,3-4H2,1-2H3
InChIKeySAPDLUVORZVVTP-UHFFFAOYSA-N
XLogP4.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.15
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-dibromothiophen-3-yl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 107965332
N-[(2,5-dibromothiophen-3-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43497839
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43754998
N-[(3-bromo-4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 82800505
N-[(1-methylimidazol-2-yl)-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 61316143
N-[(2,5-dibromothiophen-3-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107961210
1-(2,5-dibromothiophen-3-yl)-2-methyl-N-propylpropan-1-amine
CID 43497851
N-[(2,5-dibromothiophen-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63504406
N-[(3-methoxy-4-pyridinyl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 105064351
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 61316345
N-[(4-iodophenyl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 61316520
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 114659314

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine (CID 114021743) is N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)sc1Br)c1nccn1C.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine?
The InChIKey is SAPDLUVORZVVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3S/c1-3-4-15-10(12-16-5-6-17(12)2)8-7-9(13)18-11(8)14/h5-7,10,15H,3-4H2,1-2H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine?
N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine has a molecular weight of 393.15 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114021743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).