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

C13H22N4 — CID 103399399

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C13H22N4/c1-6-8-11(7-2)14-9-12-10-17(16-15-12)13(3,4)5/h1,10-11,14H,7-9H2,2-5H3
InChIKeyNSMXEPZFWIZWPL-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.92
Rot. Bonds5

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

N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine (PubChem CID 103399399) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine
PubChem CID103399399
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C13H22N4/c1-6-8-11(7-2)14-9-12-10-17(16-15-12)13(3,4)5/h1,10-11,14H,7-9H2,2-5H3
InChIKeyNSMXEPZFWIZWPL-UHFFFAOYSA-N
XLogP1.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-ol
CID 103399417
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(2-methyltetrazol-5-yl)methyl]hex-5-yn-3-amine
CID 107042699
tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate
CID 107250505
methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate
CID 114283686
(1S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 103399284
N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 103398582
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 103398918
N-[(3-methyltriazol-4-yl)methyl]hex-5-yn-3-amine
CID 115682761
(1R)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-cycloheptylethanamine
CID 103399276

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine (CID 103399399) is N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1cn(C(C)(C)C)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine?
The InChIKey is NSMXEPZFWIZWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-6-8-11(7-2)14-9-12-10-17(16-15-12)13(3,4)5/h1,10-11,14H,7-9H2,2-5H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine?
N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine has a molecular weight of 234.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 103399399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).