N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine

C14H25NO2 — CID 55119665

IUPACN-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)C1COCCO1
InChIInChI=1S/C14H25NO2/c1-2-15-14(13-11-16-9-10-17-13)12-7-5-3-4-6-8-12/h7,13-15H,2-6,8-11H2,1H3
InChIKeyFVLGDJCSDMUJDE-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.27
Rot. Bonds4

About N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine

N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine (PubChem CID 55119665) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine
PubChem CID55119665
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC NameN-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)C1COCCO1
InChIInChI=1S/C14H25NO2/c1-2-15-14(13-11-16-9-10-17-13)12-7-5-3-4-6-8-12/h7,13-15H,2-6,8-11H2,1H3
InChIKeyFVLGDJCSDMUJDE-UHFFFAOYSA-N
XLogP2.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine?
The IUPAC name of N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine (CID 55119665) is N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine is CCNC(C1=CCCCCC1)C1COCCO1.
What is the InChIKey of N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine?
The InChIKey is FVLGDJCSDMUJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-2-15-14(13-11-16-9-10-17-13)12-7-5-3-4-6-8-12/h7,13-15H,2-6,8-11H2,1H3.
What are the key properties of N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine?
N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine has a molecular weight of 239.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 55119665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).