4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine

C16H20BrN3O — CID 86776912

IUPAC4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine
SMILESBrc1cccc(C2(NCCn3cccn3)CCOCC2)c1
InChIInChI=1S/C16H20BrN3O/c17-15-4-1-3-14(13-15)16(5-11-21-12-6-16)18-8-10-20-9-2-7-19-20/h1-4,7,9,13,18H,5-6,8,10-12H2
InChIKeyKIRRPJSZAKCFDQ-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.94
Rot. Bonds5

About 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine

4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine (PubChem CID 86776912) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine
PubChem CID86776912
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine
SMILESBrc1cccc(C2(NCCn3cccn3)CCOCC2)c1
InChIInChI=1S/C16H20BrN3O/c17-15-4-1-3-14(13-15)16(5-11-21-12-6-16)18-8-10-20-9-2-7-19-20/h1-4,7,9,13,18H,5-6,8,10-12H2
InChIKeyKIRRPJSZAKCFDQ-UHFFFAOYSA-N
XLogP2.94
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine?
The IUPAC name of 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine (CID 86776912) is 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine.
What is the SMILES notation for 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine?
The canonical SMILES for 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine is Brc1cccc(C2(NCCn3cccn3)CCOCC2)c1.
What is the InChIKey of 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine?
The InChIKey is KIRRPJSZAKCFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c17-15-4-1-3-14(13-15)16(5-11-21-12-6-16)18-8-10-20-9-2-7-19-20/h1-4,7,9,13,18H,5-6,8,10-12H2.
What are the key properties of 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine?
4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine has a molecular weight of 350.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine is sourced from PubChem (CID 86776912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).