N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine

C23H29N3O — CID 166338655

IUPACN-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine
SMILESCCCC(NCCc1nn(C)cc1C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H29N3O/c1-4-8-23(24-16-15-22-18(2)17-26(3)25-22)19-11-13-21(14-12-19)27-20-9-6-5-7-10-20/h5-7,9-14,17,23-24H,4,8,15-16H2,1-3H3
InChIKeyIBTBVKYTARTOKR-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.19
Rot. Bonds9

About N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine

N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine (PubChem CID 166338655) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine.

Molecular Properties

Compound NameN-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine
PubChem CID166338655
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC NameN-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine
SMILESCCCC(NCCc1nn(C)cc1C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H29N3O/c1-4-8-23(24-16-15-22-18(2)17-26(3)25-22)19-11-13-21(14-12-19)27-20-9-6-5-7-10-20/h5-7,9-14,17,23-24H,4,8,15-16H2,1-3H3
InChIKeyIBTBVKYTARTOKR-UHFFFAOYSA-N
XLogP5.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine
CID 167829497
N-[2-(5-methyltetrazol-2-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine
CID 166383130
1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine
CID 166338628
1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine
CID 166338702
N-methyl-1-(4-phenoxyphenyl)butan-1-amine
CID 19069357
(1R)-N-methyl-1-(4-phenoxyphenyl)butan-1-amine
CID 54006451
3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine
CID 166338722
3-ethyl-1-methyl-N-(1-phenylbutyl)pyrazol-4-amine
CID 103932600
N-[1-(4-chlorophenyl)butyl]-4-phenoxyaniline
CID 4712113
N-(3,3-diphenylpropyl)-1-phenylbutan-1-amine
CID 20642754
N-[1-(4-phenoxyphenyl)butyl]-1-pyridin-2-ylpyrazol-4-amine
CID 166338665
3-[[1-(4-phenoxyphenyl)butylamino]methyl]azetidin-3-ol
CID 166338701

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine?
The IUPAC name of N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine (CID 166338655) is N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine.
What is the SMILES notation for N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine?
The canonical SMILES for N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine is CCCC(NCCc1nn(C)cc1C)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine?
The InChIKey is IBTBVKYTARTOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-4-8-23(24-16-15-22-18(2)17-26(3)25-22)19-11-13-21(14-12-19)27-20-9-6-5-7-10-20/h5-7,9-14,17,23-24H,4,8,15-16H2,1-3H3.
What are the key properties of N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine?
N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine has a molecular weight of 363.51 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine is sourced from PubChem (CID 166338655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).