(1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine

C9H17N3O — CID 102702204

IUPAC(1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine
SMILESCOC(C)Cn1cncc1[C@H](C)N
InChIInChI=1S/C9H17N3O/c1-7(13-3)5-12-6-11-4-9(12)8(2)10/h4,6-8H,5,10H2,1-3H3/t7?,8-/m0/s1
InChIKeyCGRJUCQXHJYEHL-MQWKRIRWSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds4

About (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine

(1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine (PubChem CID 102702204) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine
PubChem CID102702204
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine
SMILESCOC(C)Cn1cncc1[C@H](C)N
InChIInChI=1S/C9H17N3O/c1-7(13-3)5-12-6-11-4-9(12)8(2)10/h4,6-8H,5,10H2,1-3H3/t7?,8-/m0/s1
InChIKeyCGRJUCQXHJYEHL-MQWKRIRWSA-N
XLogP0.94
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine?
The IUPAC name of (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine (CID 102702204) is (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine is COC(C)Cn1cncc1[C@H](C)N.
What is the InChIKey of (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine?
The InChIKey is CGRJUCQXHJYEHL-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H17N3O/c1-7(13-3)5-12-6-11-4-9(12)8(2)10/h4,6-8H,5,10H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine?
(1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine has a molecular weight of 183.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2-methoxypropyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 102702204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).