3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline

C16H23N3O — CID 129367586

IUPAC3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCC[C@H](C)Oc1cccc(N[C@H](C)c2cnn(C)c2)c1
InChIInChI=1S/C16H23N3O/c1-5-12(2)20-16-8-6-7-15(9-16)18-13(3)14-10-17-19(4)11-14/h6-13,18H,5H2,1-4H3/t12-,13+/m0/s1
InChIKeyDVGXQZYIHQTBJR-QWHCGFSZSA-N
MW273.38 g/mol
LogP3.77
Rot. Bonds6

About 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline

3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline (PubChem CID 129367586) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline
PubChem CID129367586
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCC[C@H](C)Oc1cccc(N[C@H](C)c2cnn(C)c2)c1
InChIInChI=1S/C16H23N3O/c1-5-12(2)20-16-8-6-7-15(9-16)18-13(3)14-10-17-19(4)11-14/h6-13,18H,5H2,1-4H3/t12-,13+/m0/s1
InChIKeyDVGXQZYIHQTBJR-QWHCGFSZSA-N
XLogP3.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-yloxy-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline
CID 65197181
3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline
CID 63476598
3-butan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 55060246
tert-butyl N-[3-[1-(1-methylpyrazol-4-yl)ethylamino]phenyl]carbamate
CID 107239819
3-butan-2-yloxy-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63753113
N-(3-butan-2-yloxyphenyl)-1-propan-2-ylpiperidin-4-amine
CID 62326820
N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline
CID 63477114
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
N-ethyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 43492401
(1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
CID 97323663
3-butan-2-yloxy-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 115682485
methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate
CID 79398224

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline (CID 129367586) is 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline is CC[C@H](C)Oc1cccc(N[C@H](C)c2cnn(C)c2)c1.
What is the InChIKey of 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline?
The InChIKey is DVGXQZYIHQTBJR-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N3O/c1-5-12(2)20-16-8-6-7-15(9-16)18-13(3)14-10-17-19(4)11-14/h6-13,18H,5H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline?
3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline has a molecular weight of 273.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 129367586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).