N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H24N2O — CID 79503333

IUPACN-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCCOC2CCCC2)CC1
InChIInChI=1S/C13H24N2O/c1-2-8-13(14-9-5-1)15-10-11-16-12-6-3-4-7-12/h12H,1-11H2,(H,14,15)
InChIKeyCKUZDKKEKYPLER-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.51
Rot. Bonds4

About N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79503333) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79503333
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC NameN-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCCOC2CCCC2)CC1
InChIInChI=1S/C13H24N2O/c1-2-8-13(14-9-5-1)15-10-11-16-12-6-3-4-7-12/h12H,1-11H2,(H,14,15)
InChIKeyCKUZDKKEKYPLER-UHFFFAOYSA-N
XLogP2.51
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79503333) is N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is C1CCN=C(NCCOC2CCCC2)CC1.
What is the InChIKey of N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is CKUZDKKEKYPLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-2-8-13(14-9-5-1)15-10-11-16-12-6-3-4-7-12/h12H,1-11H2,(H,14,15).
What are the key properties of N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 224.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentyloxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79503333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).