[(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol

C13H21N3O — CID 86787494

IUPAC[(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol
SMILESCCC(N[C@@H]1C=C[C@H](CO)C1)c1nccn1C
InChIInChI=1S/C13H21N3O/c1-3-12(13-14-6-7-16(13)2)15-11-5-4-10(8-11)9-17/h4-7,10-12,15,17H,3,8-9H2,1-2H3/t10-,11+,12?/m0/s1
InChIKeyDTFDFKYBAIAJLA-WIKAKEFZSA-N
MW235.33 g/mol
LogP1.40
Rot. Bonds5

About [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol (PubChem CID 86787494) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol
PubChem CID86787494
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name[(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol
SMILESCCC(N[C@@H]1C=C[C@H](CO)C1)c1nccn1C
InChIInChI=1S/C13H21N3O/c1-3-12(13-14-6-7-16(13)2)15-11-5-4-10(8-11)9-17/h4-7,10-12,15,17H,3,8-9H2,1-2H3/t10-,11+,12?/m0/s1
InChIKeyDTFDFKYBAIAJLA-WIKAKEFZSA-N
XLogP1.40
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol (CID 86787494) is [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol is CCC(N[C@@H]1C=C[C@H](CO)C1)c1nccn1C.
What is the InChIKey of [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol?
The InChIKey is DTFDFKYBAIAJLA-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-12(13-14-6-7-16(13)2)15-11-5-4-10(8-11)9-17/h4-7,10-12,15,17H,3,8-9H2,1-2H3/t10-,11+,12?/m0/s1.
What are the key properties of [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol has a molecular weight of 235.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[1-(1-methylimidazol-2-yl)propylamino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 86787494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).