N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine

C10H17N3 — CID 106104517

IUPACN-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine
SMILESC=CCCNCCc1ccn(C)n1
InChIInChI=1S/C10H17N3/c1-3-4-7-11-8-5-10-6-9-13(2)12-10/h3,6,9,11H,1,4-5,7-8H2,2H3
InChIKeyKBONIWUUBHWYHL-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.13
Rot. Bonds6

About N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine

N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine (PubChem CID 106104517) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine
PubChem CID106104517
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC NameN-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine
SMILESC=CCCNCCc1ccn(C)n1
InChIInChI=1S/C10H17N3/c1-3-4-7-11-8-5-10-6-9-13(2)12-10/h3,6,9,11H,1,4-5,7-8H2,2H3
InChIKeyKBONIWUUBHWYHL-UHFFFAOYSA-N
XLogP1.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 104626821
N',N'-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]ethane-1,2-diamine
CID 106104819
(E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine
CID 106104491
N-[2-(1-methylpyrazol-3-yl)ethyl]prop-2-yn-1-amine
CID 106104362
4-methoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106104646
2-(1-methylpyrazol-3-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 106104866
2-(1-methylpyrazol-3-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 114143932
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626931
3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 106104477
N-[2-(2-methylpropoxy)ethyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104550

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine?
The IUPAC name of N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine (CID 106104517) is N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine.
What is the SMILES notation for N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine?
The canonical SMILES for N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine is C=CCCNCCc1ccn(C)n1.
What is the InChIKey of N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine?
The InChIKey is KBONIWUUBHWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-3-4-7-11-8-5-10-6-9-13(2)12-10/h3,6,9,11H,1,4-5,7-8H2,2H3.
What are the key properties of N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine?
N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine has a molecular weight of 179.27 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 106104517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).