1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine

C22H27N3O — CID 166338628

IUPAC1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine
SMILESCCCC(NCCCn1cccn1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27N3O/c1-2-8-22(23-15-6-17-25-18-7-16-24-25)19-11-13-21(14-12-19)26-20-9-4-3-5-10-20/h3-5,7,9-14,16,18,22-23H,2,6,8,15,17H2,1H3
InChIKeyHBJRHKVIUMWCEP-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.20
Rot. Bonds10

About 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine

1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine (PubChem CID 166338628) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine
PubChem CID166338628
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine
SMILESCCCC(NCCCn1cccn1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27N3O/c1-2-8-22(23-15-6-17-25-18-7-16-24-25)19-11-13-21(14-12-19)26-20-9-4-3-5-10-20/h3-5,7,9-14,16,18,22-23H,2,6,8,15,17H2,1H3
InChIKeyHBJRHKVIUMWCEP-UHFFFAOYSA-N
XLogP5.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenyl-2-pyrazol-1-ylethyl)-3-pyrazol-1-ylpropan-1-amine
CID 131952072
1-(4-bromophenyl)-N-(3-pyrazol-1-ylpropyl)propan-1-amine
CID 112700089
N-[2-(5-methyltetrazol-2-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine
CID 166383130
N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine
CID 166338655
N-methyl-1-(4-phenoxyphenyl)butan-1-amine
CID 19069357
(1R)-N-methyl-1-(4-phenoxyphenyl)butan-1-amine
CID 54006451
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708669
N-[1-(4-propan-2-ylphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708568
1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine
CID 166338702
N-(3,3-diphenylpropyl)-1-phenylbutan-1-amine
CID 20642754
N-[1-(4-chlorophenyl)butyl]-4-phenoxyaniline
CID 4712113
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine
CID 167829497

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine?
The IUPAC name of 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine (CID 166338628) is 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine.
What is the SMILES notation for 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine?
The canonical SMILES for 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine is CCCC(NCCCn1cccn1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine?
The InChIKey is HBJRHKVIUMWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-2-8-22(23-15-6-17-25-18-7-16-24-25)19-11-13-21(14-12-19)26-20-9-4-3-5-10-20/h3-5,7,9-14,16,18,22-23H,2,6,8,15,17H2,1H3.
What are the key properties of 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine?
1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine has a molecular weight of 349.48 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine is sourced from PubChem (CID 166338628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).