1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol

C16H29NO — CID 60710717

IUPAC1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCCC2=CCCCC2)CCCCCC1
InChIInChI=1S/C16H29NO/c18-16(11-6-1-2-7-12-16)14-17-13-10-15-8-4-3-5-9-15/h8,17-18H,1-7,9-14H2
InChIKeyASQHBYVRLOEVCN-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.55
Rot. Bonds5

About 1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol

1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol (PubChem CID 60710717) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol
PubChem CID60710717
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCCC2=CCCCC2)CCCCCC1
InChIInChI=1S/C16H29NO/c18-16(11-6-1-2-7-12-16)14-17-13-10-15-8-4-3-5-9-15/h8,17-18H,1-7,9-14H2
InChIKeyASQHBYVRLOEVCN-UHFFFAOYSA-N
XLogP3.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.55
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-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol (CID 60710717) is 1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol is OC1(CNCCC2=CCCCC2)CCCCCC1.
What is the InChIKey of 1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol?
The InChIKey is ASQHBYVRLOEVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c18-16(11-6-1-2-7-12-16)14-17-13-10-15-8-4-3-5-9-15/h8,17-18H,1-7,9-14H2.
What are the key properties of 1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol?
1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol has a molecular weight of 251.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclohexen-1-yl)ethylamino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 60710717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).