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

C12H17N3O — CID 2328818

IUPACN-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1ccc(NC2=NCCCCC2)nc1
InChIInChI=1S/C12H17N3O/c1-16-10-6-7-12(14-9-10)15-11-5-3-2-4-8-13-11/h6-7,9H,2-5,8H2,1H3,(H,13,14,15)
InChIKeyJCCBSTGMWKDORU-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.47
Rot. Bonds2

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

N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2328818) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2328818
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1ccc(NC2=NCCCCC2)nc1
InChIInChI=1S/C12H17N3O/c1-16-10-6-7-12(14-9-10)15-11-5-3-2-4-8-13-11/h6-7,9H,2-5,8H2,1H3,(H,13,14,15)
InChIKeyJCCBSTGMWKDORU-UHFFFAOYSA-N
XLogP2.47
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2328818) is N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is COc1ccc(NC2=NCCCCC2)nc1.
What is the InChIKey of N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is JCCBSTGMWKDORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-16-10-6-7-12(14-9-10)15-11-5-3-2-4-8-13-11/h6-7,9H,2-5,8H2,1H3,(H,13,14,15).
What are the key properties of N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 219.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-pyridinyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2328818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).