(5-amino-5-methylazepin-3-yl)methanediamine

C8H14N4 — CID 135136125

IUPAC(5-amino-5-methylazepin-3-yl)methanediamine
SMILESCC1(N)C=CN=CC(C(N)N)=C1
InChIInChI=1S/C8H14N4/c1-8(11)2-3-12-5-6(4-8)7(9)10/h2-5,7H,9-11H2,1H3
InChIKeyHVXOVFKKCOFBGV-UHFFFAOYSA-N
MW166.23 g/mol
LogP-0.53
Rot. Bonds1

About (5-amino-5-methylazepin-3-yl)methanediamine

(5-amino-5-methylazepin-3-yl)methanediamine (PubChem CID 135136125) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is (5-amino-5-methylazepin-3-yl)methanediamine.

Molecular Properties

Compound Name(5-amino-5-methylazepin-3-yl)methanediamine
PubChem CID135136125
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name(5-amino-5-methylazepin-3-yl)methanediamine
SMILESCC1(N)C=CN=CC(C(N)N)=C1
InChIInChI=1S/C8H14N4/c1-8(11)2-3-12-5-6(4-8)7(9)10/h2-5,7H,9-11H2,1H3
InChIKeyHVXOVFKKCOFBGV-UHFFFAOYSA-N
XLogP-0.53
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-5-methylazepin-3-yl)methanediamine?
The IUPAC name of (5-amino-5-methylazepin-3-yl)methanediamine (CID 135136125) is (5-amino-5-methylazepin-3-yl)methanediamine.
What is the SMILES notation for (5-amino-5-methylazepin-3-yl)methanediamine?
The canonical SMILES for (5-amino-5-methylazepin-3-yl)methanediamine is CC1(N)C=CN=CC(C(N)N)=C1.
What is the InChIKey of (5-amino-5-methylazepin-3-yl)methanediamine?
The InChIKey is HVXOVFKKCOFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-8(11)2-3-12-5-6(4-8)7(9)10/h2-5,7H,9-11H2,1H3.
What are the key properties of (5-amino-5-methylazepin-3-yl)methanediamine?
(5-amino-5-methylazepin-3-yl)methanediamine has a molecular weight of 166.23 g/mol, XLogP of -0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-5-methylazepin-3-yl)methanediamine is sourced from PubChem (CID 135136125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).