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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Related Compounds

2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol
CID 111332754
4-(3-bromophenyl)-N-(3-methoxy-2-methylpropyl)oxan-4-amine
CID 86804392
3-bromo-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 54951763
N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine
CID 86899764
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyridin-2-amine
CID 167761666
2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 60572748
4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide
CID 60572851
1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine
CID 75469477
6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile
CID 154863864
2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 60573202
5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine
CID 154859751
methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71886185

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).