N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine

C14H23N3 — CID 115654889

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C14H23N3/c1-6-8-13(7-2)15-9-12-10-16-17(11-12)14(3,4)5/h1,10-11,13,15H,7-9H2,2-5H3
InChIKeyPKUGVAPJCNNXEW-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.53
Rot. Bonds5

About N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine

N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine (PubChem CID 115654889) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine
PubChem CID115654889
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C14H23N3/c1-6-8-13(7-2)15-9-12-10-16-17(11-12)14(3,4)5/h1,10-11,13,15H,7-9H2,2-5H3
InChIKeyPKUGVAPJCNNXEW-UHFFFAOYSA-N
XLogP2.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine (CID 115654889) is N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1cnn(C(C)(C)C)c1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine?
The InChIKey is PKUGVAPJCNNXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-6-8-13(7-2)15-9-12-10-16-17(11-12)14(3,4)5/h1,10-11,13,15H,7-9H2,2-5H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine?
N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine has a molecular weight of 233.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115654889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).