1-[(but-3-enylamino)methyl]cycloheptan-1-ol

C12H23NO — CID 65123500

IUPAC1-[(but-3-enylamino)methyl]cycloheptan-1-ol
SMILESC=CCCNCC1(O)CCCCCC1
InChIInChI=1S/C12H23NO/c1-2-3-10-13-11-12(14)8-6-4-5-7-9-12/h2,13-14H,1,3-11H2
InChIKeyQSCCODUCPYKAHJ-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.24
Rot. Bonds5

About 1-[(but-3-enylamino)methyl]cycloheptan-1-ol

1-[(but-3-enylamino)methyl]cycloheptan-1-ol (PubChem CID 65123500) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-[(but-3-enylamino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(but-3-enylamino)methyl]cycloheptan-1-ol
PubChem CID65123500
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-[(but-3-enylamino)methyl]cycloheptan-1-ol
SMILESC=CCCNCC1(O)CCCCCC1
InChIInChI=1S/C12H23NO/c1-2-3-10-13-11-12(14)8-6-4-5-7-9-12/h2,13-14H,1,3-11H2
InChIKeyQSCCODUCPYKAHJ-UHFFFAOYSA-N
XLogP2.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.24
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-[(but-3-enylamino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(but-3-enylamino)methyl]cycloheptan-1-ol (CID 65123500) is 1-[(but-3-enylamino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(but-3-enylamino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(but-3-enylamino)methyl]cycloheptan-1-ol is C=CCCNCC1(O)CCCCCC1.
What is the InChIKey of 1-[(but-3-enylamino)methyl]cycloheptan-1-ol?
The InChIKey is QSCCODUCPYKAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-2-3-10-13-11-12(14)8-6-4-5-7-9-12/h2,13-14H,1,3-11H2.
What are the key properties of 1-[(but-3-enylamino)methyl]cycloheptan-1-ol?
1-[(but-3-enylamino)methyl]cycloheptan-1-ol has a molecular weight of 197.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(but-3-enylamino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 65123500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).