(2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine

C13H23N3 — CID 166753757

IUPAC(2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine
SMILESC#CC(C)(C)N1C=CN([C@@](C)(N)CCC)C1
InChIInChI=1S/C13H23N3/c1-6-8-13(5,14)16-10-9-15(11-16)12(3,4)7-2/h2,9-10H,6,8,11,14H2,1,3-5H3/t13-/m1/s1
InChIKeyDKMLZYAVPCHYKZ-CYBMUJFWSA-N
MW221.35 g/mol
LogP1.92
Rot. Bonds4

About (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine

(2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine (PubChem CID 166753757) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine.

Molecular Properties

Compound Name(2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine
PubChem CID166753757
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name(2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine
SMILESC#CC(C)(C)N1C=CN([C@@](C)(N)CCC)C1
InChIInChI=1S/C13H23N3/c1-6-8-13(5,14)16-10-9-15(11-16)12(3,4)7-2/h2,9-10H,6,8,11,14H2,1,3-5H3/t13-/m1/s1
InChIKeyDKMLZYAVPCHYKZ-CYBMUJFWSA-N
XLogP1.92
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.92
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 (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine?
The IUPAC name of (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine (CID 166753757) is (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine.
What is the SMILES notation for (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine?
The canonical SMILES for (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine is C#CC(C)(C)N1C=CN([C@@](C)(N)CCC)C1.
What is the InChIKey of (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine?
The InChIKey is DKMLZYAVPCHYKZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H23N3/c1-6-8-13(5,14)16-10-9-15(11-16)12(3,4)7-2/h2,9-10H,6,8,11,14H2,1,3-5H3/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine?
(2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine has a molecular weight of 221.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-methylbut-3-yn-2-yl)-2H-imidazol-1-yl]pentan-2-amine is sourced from PubChem (CID 166753757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).