1-(pentoxymethyl)cycloheptan-1-amine

C13H27NO — CID 64549559

IUPAC1-(pentoxymethyl)cycloheptan-1-amine
SMILESCCCCCOCC1(N)CCCCCC1
InChIInChI=1S/C13H27NO/c1-2-3-8-11-15-12-13(14)9-6-4-5-7-10-13/h2-12,14H2,1H3
InChIKeyYFCFNVVLXJMQFI-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.24
Rot. Bonds6

About 1-(pentoxymethyl)cycloheptan-1-amine

1-(pentoxymethyl)cycloheptan-1-amine (PubChem CID 64549559) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 1-(pentoxymethyl)cycloheptan-1-amine.

Molecular Properties

Compound Name1-(pentoxymethyl)cycloheptan-1-amine
PubChem CID64549559
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name1-(pentoxymethyl)cycloheptan-1-amine
SMILESCCCCCOCC1(N)CCCCCC1
InChIInChI=1S/C13H27NO/c1-2-3-8-11-15-12-13(14)9-6-4-5-7-10-13/h2-12,14H2,1H3
InChIKeyYFCFNVVLXJMQFI-UHFFFAOYSA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(pentoxymethyl)cycloheptan-1-amine?
The IUPAC name of 1-(pentoxymethyl)cycloheptan-1-amine (CID 64549559) is 1-(pentoxymethyl)cycloheptan-1-amine.
What is the SMILES notation for 1-(pentoxymethyl)cycloheptan-1-amine?
The canonical SMILES for 1-(pentoxymethyl)cycloheptan-1-amine is CCCCCOCC1(N)CCCCCC1.
What is the InChIKey of 1-(pentoxymethyl)cycloheptan-1-amine?
The InChIKey is YFCFNVVLXJMQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-2-3-8-11-15-12-13(14)9-6-4-5-7-10-13/h2-12,14H2,1H3.
What are the key properties of 1-(pentoxymethyl)cycloheptan-1-amine?
1-(pentoxymethyl)cycloheptan-1-amine has a molecular weight of 213.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentoxymethyl)cycloheptan-1-amine is sourced from PubChem (CID 64549559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).