1-[(pent-4-enylamino)methyl]cycloheptan-1-ol

C13H25NO — CID 65123060

IUPAC1-[(pent-4-enylamino)methyl]cycloheptan-1-ol
SMILESC=CCCCNCC1(O)CCCCCC1
InChIInChI=1S/C13H25NO/c1-2-3-8-11-14-12-13(15)9-6-4-5-7-10-13/h2,14-15H,1,3-12H2
InChIKeyXFRVKPQZZTZJRQ-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.63
Rot. Bonds6

About 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol

1-[(pent-4-enylamino)methyl]cycloheptan-1-ol (PubChem CID 65123060) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(pent-4-enylamino)methyl]cycloheptan-1-ol
PubChem CID65123060
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-[(pent-4-enylamino)methyl]cycloheptan-1-ol
SMILESC=CCCCNCC1(O)CCCCCC1
InChIInChI=1S/C13H25NO/c1-2-3-8-11-14-12-13(15)9-6-4-5-7-10-13/h2,14-15H,1,3-12H2
InChIKeyXFRVKPQZZTZJRQ-UHFFFAOYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol (CID 65123060) is 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol is C=CCCCNCC1(O)CCCCCC1.
What is the InChIKey of 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol?
The InChIKey is XFRVKPQZZTZJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-2-3-8-11-14-12-13(15)9-6-4-5-7-10-13/h2,14-15H,1,3-12H2.
What are the key properties of 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol?
1-[(pent-4-enylamino)methyl]cycloheptan-1-ol has a molecular weight of 211.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(pent-4-enylamino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 65123060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).