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

C13H25N3O — CID 78909100

IUPACN-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCCCN2CCOCC2)CC1
InChIInChI=1S/C13H25N3O/c1-2-5-13(14-6-3-1)15-7-4-8-16-9-11-17-12-10-16/h1-12H2,(H,14,15)
InChIKeyISSBTNBXCZHBRU-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.27
Rot. Bonds4

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

N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 78909100) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID78909100
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC NameN-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCCCN2CCOCC2)CC1
InChIInChI=1S/C13H25N3O/c1-2-5-13(14-6-3-1)15-7-4-8-16-9-11-17-12-10-16/h1-12H2,(H,14,15)
InChIKeyISSBTNBXCZHBRU-UHFFFAOYSA-N
XLogP1.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 78909100) is N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is C1CCN=C(NCCCN2CCOCC2)CC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is ISSBTNBXCZHBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-2-5-13(14-6-3-1)15-7-4-8-16-9-11-17-12-10-16/h1-12H2,(H,14,15).
What are the key properties of N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 239.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 78909100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).