N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H26N2O — CID 79508900

IUPACN-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)CCOCCNC1=NCCCCC1
InChIInChI=1S/C13H26N2O/c1-12(2)7-10-16-11-9-15-13-6-4-3-5-8-14-13/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyUEPFDOXQSJNAPH-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.61
Rot. Bonds6

About N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79508900) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79508900
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)CCOCCNC1=NCCCCC1
InChIInChI=1S/C13H26N2O/c1-12(2)7-10-16-11-9-15-13-6-4-3-5-8-14-13/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyUEPFDOXQSJNAPH-UHFFFAOYSA-N
XLogP2.61
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.61
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-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79508900) is N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(C)CCOCCNC1=NCCCCC1.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is UEPFDOXQSJNAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2)7-10-16-11-9-15-13-6-4-3-5-8-14-13/h12H,3-11H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 226.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79508900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).