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

C12H24N2O — CID 79507601

IUPACN-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCOCCNC1=NCCCCC1
InChIInChI=1S/C12H24N2O/c1-2-3-10-15-11-9-14-12-7-5-4-6-8-13-12/h2-11H2,1H3,(H,13,14)
InChIKeyNPVIEULWLSXSLF-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.37
Rot. Bonds6

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

N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79507601) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79507601
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC NameN-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCOCCNC1=NCCCCC1
InChIInChI=1S/C12H24N2O/c1-2-3-10-15-11-9-14-12-7-5-4-6-8-13-12/h2-11H2,1H3,(H,13,14)
InChIKeyNPVIEULWLSXSLF-UHFFFAOYSA-N
XLogP2.37
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.37
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-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79507601) is N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCCOCCNC1=NCCCCC1.
What is the InChIKey of N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is NPVIEULWLSXSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-2-3-10-15-11-9-14-12-7-5-4-6-8-13-12/h2-11H2,1H3,(H,13,14).
What are the key properties of N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 212.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79507601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).