3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine

C16H23N3 — CID 81300600

IUPAC3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine
SMILESCC(NC(C)C(C)C)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H23N3/c1-12(2)13(3)18-14(4)15-10-17-19(11-15)16-8-6-5-7-9-16/h5-14,18H,1-4H3
InChIKeyPSPLROAHMFCQQW-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.57
Rot. Bonds5

About 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine

3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine (PubChem CID 81300600) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine
PubChem CID81300600
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine
SMILESCC(NC(C)C(C)C)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H23N3/c1-12(2)13(3)18-14(4)15-10-17-19(11-15)16-8-6-5-7-9-16/h5-14,18H,1-4H3
InChIKeyPSPLROAHMFCQQW-UHFFFAOYSA-N
XLogP3.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
2-[1-(1-phenylpyrazol-4-yl)ethylamino]propan-1-ol
CID 81343823
N-methoxy-1-(1-phenylpyrazol-4-yl)ethanamine
CID 82706482
(1S)-1-cyclopentyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]ethanamine
CID 81473468
4-methyl-2-[1-(1-phenylpyrazol-4-yl)ethylamino]pentan-1-ol
CID 81319723
N,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43486000
2-[1-(1-phenylpyrazol-4-yl)ethylamino]ethanol
CID 81302041
N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine
CID 106227178
4-methoxy-3-[1-(1-phenylpyrazol-4-yl)ethylamino]butan-1-ol
CID 103785449
(1R,2R)-N,N,2,3-tetramethyl-1-(1-phenylpyrazol-4-yl)butan-1-amine
CID 130465956
N-(2-ethylsulfonylethyl)-1-(1-phenylpyrazol-4-yl)ethanamine
CID 103780937
2-[1-(1-phenylpyrazol-4-yl)ethylamino]acetamide
CID 81470640

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine?
The IUPAC name of 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine (CID 81300600) is 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine.
What is the SMILES notation for 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine?
The canonical SMILES for 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine is CC(NC(C)C(C)C)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine?
The InChIKey is PSPLROAHMFCQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12(2)13(3)18-14(4)15-10-17-19(11-15)16-8-6-5-7-9-16/h5-14,18H,1-4H3.
What are the key properties of 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine?
3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine has a molecular weight of 257.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine is sourced from PubChem (CID 81300600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).