3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol

C15H25NO — CID 129045839

IUPAC3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol
SMILESC#CCNC(C)CC1CC=C(CCCO)CC1
InChIInChI=1S/C15H25NO/c1-3-10-16-13(2)12-15-8-6-14(7-9-15)5-4-11-17/h1,6,13,15-17H,4-5,7-12H2,2H3
InChIKeyCVEMINNODNMMAU-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.49
Rot. Bonds7

About 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol

3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol (PubChem CID 129045839) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol
PubChem CID129045839
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol
SMILESC#CCNC(C)CC1CC=C(CCCO)CC1
InChIInChI=1S/C15H25NO/c1-3-10-16-13(2)12-15-8-6-14(7-9-15)5-4-11-17/h1,6,13,15-17H,4-5,7-12H2,2H3
InChIKeyCVEMINNODNMMAU-UHFFFAOYSA-N
XLogP2.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol (CID 129045839) is 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol is C#CCNC(C)CC1CC=C(CCCO)CC1.
What is the InChIKey of 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol?
The InChIKey is CVEMINNODNMMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-3-10-16-13(2)12-15-8-6-14(7-9-15)5-4-11-17/h1,6,13,15-17H,4-5,7-12H2,2H3.
What are the key properties of 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol?
3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol has a molecular weight of 235.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(prop-2-ynylamino)propyl]cyclohexen-1-yl]propan-1-ol is sourced from PubChem (CID 129045839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).