(1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine

C9H13N3 — CID 104943123

IUPAC(1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine
SMILESC#CCCn1cncc1[C@H](C)N
InChIInChI=1S/C9H13N3/c1-3-4-5-12-7-11-6-9(12)8(2)10/h1,6-8H,4-5,10H2,2H3/t8-/m0/s1
InChIKeyRYLZKPUSIULZKB-QMMMGPOBSA-N
MW163.22 g/mol
LogP0.93
Rot. Bonds3

About (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine

(1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine (PubChem CID 104943123) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine
PubChem CID104943123
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name(1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine
SMILESC#CCCn1cncc1[C@H](C)N
InChIInChI=1S/C9H13N3/c1-3-4-5-12-7-11-6-9(12)8(2)10/h1,6-8H,4-5,10H2,2H3/t8-/m0/s1
InChIKeyRYLZKPUSIULZKB-QMMMGPOBSA-N
XLogP0.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.93
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

(1S)-1-(3-hex-5-ynylimidazol-4-yl)ethanamine
CID 106212066
(1R)-1-(3-pent-3-ynylimidazol-4-yl)ethanamine
CID 104943939
(1S)-1-[3-(2-aminoethyl)imidazol-4-yl]ethanamine
CID 104942319
1-(3-butylimidazol-4-yl)ethanamine
CID 114702792
(1R)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethanamine
CID 104943294
1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethanamine
CID 114704468
(1S)-1-[3-(2-phenylethyl)imidazol-4-yl]ethanamine
CID 104941869
(1R)-1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethanamine
CID 104941818
(1S)-1-(3-methylimidazol-4-yl)ethanamine
CID 82898137
(1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine
CID 102702204
1-[3-(5,5,5-trifluoropentyl)imidazol-4-yl]ethanamine
CID 114707019
(1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine
CID 106433539

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine?
The IUPAC name of (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine (CID 104943123) is (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine?
The canonical SMILES for (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine is C#CCCn1cncc1[C@H](C)N.
What is the InChIKey of (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine?
The InChIKey is RYLZKPUSIULZKB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3/c1-3-4-5-12-7-11-6-9(12)8(2)10/h1,6-8H,4-5,10H2,2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine?
(1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine has a molecular weight of 163.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine is sourced from PubChem (CID 104943123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).