N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine

C13H21N3 — CID 106227160

IUPACN-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cncn1C(C)C
InChIInChI=1S/C13H21N3/c1-5-7-12(6-2)15-9-13-8-14-10-16(13)11(3)4/h2,8,10-12,15H,5,7,9H2,1,3-4H3
InChIKeyBZEXNUOYHWYVCO-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.36
Rot. Bonds6

About N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine

N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine (PubChem CID 106227160) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine
PubChem CID106227160
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC NameN-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cncn1C(C)C
InChIInChI=1S/C13H21N3/c1-5-7-12(6-2)15-9-13-8-14-10-16(13)11(3)4/h2,8,10-12,15H,5,7,9H2,1,3-4H3
InChIKeyBZEXNUOYHWYVCO-UHFFFAOYSA-N
XLogP2.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.36
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-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine
CID 106229761
1-methoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]pentan-2-amine
CID 66162188
(2R)-2-[(3-propan-2-ylimidazol-4-yl)methylamino]butan-1-ol
CID 104868842
2-[(3-propan-2-ylimidazol-4-yl)methylamino]butan-1-ol
CID 66130085
3-[(3-propan-2-ylimidazol-4-yl)methylamino]pentanenitrile
CID 66162579
6-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]heptan-2-amine
CID 66131081
1-propan-2-yl-5-propylimidazole
CID 139308338
N-[(3-hexan-2-ylimidazol-4-yl)methyl]propan-2-amine
CID 66149295
N-[(1-methylpyrazol-4-yl)methyl]hex-1-yn-3-amine
CID 107234285
N-[(3-pentan-2-ylimidazol-4-yl)methyl]propan-1-amine
CID 66147531
1-(4-bromophenyl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine
CID 66132292
(1S)-1-cyclohexyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]ethanamine
CID 81387906

Frequently Asked Questions

What is the IUPAC name of N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine (CID 106227160) is N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cncn1C(C)C.
What is the InChIKey of N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine?
The InChIKey is BZEXNUOYHWYVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-5-7-12(6-2)15-9-13-8-14-10-16(13)11(3)4/h2,8,10-12,15H,5,7,9H2,1,3-4H3.
What are the key properties of N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine?
N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine has a molecular weight of 219.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propan-2-ylimidazol-4-yl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106227160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).