N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine

C13H21N3 — CID 115660312

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H21N3/c1-6-7-11(2)14-8-12-9-15-16(10-12)13(3,4)5/h1,9-11,14H,7-8H2,2-5H3
InChIKeyBJAWSDYZGHRRRM-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.14
Rot. Bonds4

About N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine

N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine (PubChem CID 115660312) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine
PubChem CID115660312
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H21N3/c1-6-7-11(2)14-8-12-9-15-16(10-12)13(3,4)5/h1,9-11,14H,7-8H2,2-5H3
InChIKeyBJAWSDYZGHRRRM-UHFFFAOYSA-N
XLogP2.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine
CID 115654889
N-[(1-tert-butylpyrazol-4-yl)methyl]pentan-2-amine
CID 43757996
N-[(1-tert-butylpyrazol-4-yl)methyl]-6-methylheptan-2-amine
CID 43769272
N-[(1-propan-2-ylpyrazol-4-yl)methyl]pent-4-yn-2-amine
CID 103707752
N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine
CID 43778077
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688222
N-[(1-tert-butylpyrazol-4-yl)methyl]but-3-en-2-amine
CID 115691049
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)propan-2-amine
CID 43779764
2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentan-1-ol
CID 61247444
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 60946182
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 81402195
(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 78978020

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine (CID 115660312) is N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine is C#CCC(C)NCc1cnn(C(C)(C)C)c1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine?
The InChIKey is BJAWSDYZGHRRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-6-7-11(2)14-8-12-9-15-16(10-12)13(3,4)5/h1,9-11,14H,7-8H2,2-5H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine?
N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine has a molecular weight of 219.33 g/mol, XLogP of 2.14, 4 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]pent-4-yn-2-amine is sourced from PubChem (CID 115660312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).