N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine

C16H18BrN3O — CID 62441337

IUPACN-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1oc2ccccc2c1Cn1cc(Br)cn1
InChIInChI=1S/C16H18BrN3O/c1-11(2)18-8-16-14(10-20-9-12(17)7-19-20)13-5-3-4-6-15(13)21-16/h3-7,9,11,18H,8,10H2,1-2H3
InChIKeyCRKDPRNYPPPOOR-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.94
Rot. Bonds5

About N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine

N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine (PubChem CID 62441337) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine
PubChem CID62441337
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1oc2ccccc2c1Cn1cc(Br)cn1
InChIInChI=1S/C16H18BrN3O/c1-11(2)18-8-16-14(10-20-9-12(17)7-19-20)13-5-3-4-6-15(13)21-16/h3-7,9,11,18H,8,10H2,1-2H3
InChIKeyCRKDPRNYPPPOOR-UHFFFAOYSA-N
XLogP3.94
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine (CID 62441337) is N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine is CC(C)NCc1oc2ccccc2c1Cn1cc(Br)cn1.
What is the InChIKey of N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine?
The InChIKey is CRKDPRNYPPPOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11(2)18-8-16-14(10-20-9-12(17)7-19-20)13-5-3-4-6-15(13)21-16/h3-7,9,11,18H,8,10H2,1-2H3.
What are the key properties of N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine?
N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine has a molecular weight of 348.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62441337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).