[7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine

C8H15N3O — CID 123538143

IUPAC[7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine
SMILESNCC1C=CC(C(N)N)=CCO1
InChIInChI=1S/C8H15N3O/c9-5-7-2-1-6(8(10)11)3-4-12-7/h1-3,7-8H,4-5,9-11H2
InChIKeyAIHSYCLHSBLWDJ-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.93
Rot. Bonds2

About [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine

[7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine (PubChem CID 123538143) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine.

Molecular Properties

Compound Name[7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine
PubChem CID123538143
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name[7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine
SMILESNCC1C=CC(C(N)N)=CCO1
InChIInChI=1S/C8H15N3O/c9-5-7-2-1-6(8(10)11)3-4-12-7/h1-3,7-8H,4-5,9-11H2
InChIKeyAIHSYCLHSBLWDJ-UHFFFAOYSA-N
XLogP-0.93
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine 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 [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine?
The IUPAC name of [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine (CID 123538143) is [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine.
What is the SMILES notation for [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine?
The canonical SMILES for [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine is NCC1C=CC(C(N)N)=CCO1.
What is the InChIKey of [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine?
The InChIKey is AIHSYCLHSBLWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c9-5-7-2-1-6(8(10)11)3-4-12-7/h1-3,7-8H,4-5,9-11H2.
What are the key properties of [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine?
[7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine has a molecular weight of 169.23 g/mol, XLogP of -0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(aminomethyl)-2,7-dihydrooxepin-4-yl]methanediamine is sourced from PubChem (CID 123538143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).