cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine

C12H21NO2 — CID 62803653

IUPACcyclohepten-1-yl(1,4-dioxan-2-yl)methanamine
SMILESNC(C1=CCCCCC1)C1COCCO1
InChIInChI=1S/C12H21NO2/c13-12(11-9-14-7-8-15-11)10-5-3-1-2-4-6-10/h5,11-12H,1-4,6-9,13H2
InChIKeyGJMINTNWUNGMAQ-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.62
Rot. Bonds2

About cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine

cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine (PubChem CID 62803653) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound Namecyclohepten-1-yl(1,4-dioxan-2-yl)methanamine
PubChem CID62803653
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namecyclohepten-1-yl(1,4-dioxan-2-yl)methanamine
SMILESNC(C1=CCCCCC1)C1COCCO1
InChIInChI=1S/C12H21NO2/c13-12(11-9-14-7-8-15-11)10-5-3-1-2-4-6-10/h5,11-12H,1-4,6-9,13H2
InChIKeyGJMINTNWUNGMAQ-UHFFFAOYSA-N
XLogP1.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine
CID 55119665
Cyclohepten-1-yl(oxolan-2-yl)methanamine
CID 62079084
Cyclohexen-1-yl(oxolan-2-yl)methanamine
CID 62080509
Cyclohexen-1-yl(oxan-2-yl)methanamine
CID 62212632
Cyclopenten-1-yl(oxan-2-yl)methanamine
CID 62212812
Cyclohepten-1-yl(oxan-2-yl)methanamine
CID 62212992
Cyclohexen-1-yl(1,4-dioxan-2-yl)methanamine
CID 62803285
1-(cyclohexen-1-yl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 62803286
N-[cyclohexen-1-yl(1,4-dioxan-2-yl)methyl]ethanamine
CID 62803287
N-[cyclohexen-1-yl(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 62803288
Cyclopenten-1-yl(1,4-dioxan-2-yl)methanamine
CID 62803470
1-(cyclopenten-1-yl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 62803471

Frequently Asked Questions

What is the IUPAC name of cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine?
The IUPAC name of cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine (CID 62803653) is cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine is NC(C1=CCCCCC1)C1COCCO1.
What is the InChIKey of cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine?
The InChIKey is GJMINTNWUNGMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c13-12(11-9-14-7-8-15-11)10-5-3-1-2-4-6-10/h5,11-12H,1-4,6-9,13H2.
What are the key properties of cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine?
cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine has a molecular weight of 211.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 62803653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).