N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine

C13H23N3 — CID 105163612

IUPACN-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine
SMILESC=C(C)C(Cc1c(C)nn(C)c1C)NCC
InChIInChI=1S/C13H23N3/c1-7-14-13(9(2)3)8-12-10(4)15-16(6)11(12)5/h13-14H,2,7-8H2,1,3-6H3
InChIKeyGXZYGYFRQIRLEO-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.13
Rot. Bonds5

About N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine

N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine (PubChem CID 105163612) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine
PubChem CID105163612
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine
SMILESC=C(C)C(Cc1c(C)nn(C)c1C)NCC
InChIInChI=1S/C13H23N3/c1-7-14-13(9(2)3)8-12-10(4)15-16(6)11(12)5/h13-14H,2,7-8H2,1,3-6H3
InChIKeyGXZYGYFRQIRLEO-UHFFFAOYSA-N
XLogP2.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-amine
CID 105182478
2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-ol
CID 105110499
N-ethyl-1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-2-amine
CID 105149064
N-ethyl-1-(1-propylimidazol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105148851
1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 84585210
1-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 62730421
N-ethyl-1-(1-methylpyrazol-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105104351
N-ethyl-4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-3-amine
CID 105078315
1-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 23005892
4-ethyl-1-(1,3,5-trimethylpyrazol-4-yl)hexan-2-ol
CID 105122498
N-ethyl-1-(oxan-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105138658
3-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170294

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine?
The IUPAC name of N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine (CID 105163612) is N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine is C=C(C)C(Cc1c(C)nn(C)c1C)NCC.
What is the InChIKey of N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine?
The InChIKey is GXZYGYFRQIRLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-7-14-13(9(2)3)8-12-10(4)15-16(6)11(12)5/h13-14H,2,7-8H2,1,3-6H3.
What are the key properties of N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine?
N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine has a molecular weight of 221.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine is sourced from PubChem (CID 105163612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).