1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine

C6H13N3 — CID 45087296

IUPAC1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine
SMILESCN1CCCN=C(N)C1
InChIInChI=1S/C6H13N3/c1-9-4-2-3-8-6(7)5-9/h2-5H2,1H3,(H2,7,8)
InChIKeySENIPKKJJVFXHR-UHFFFAOYSA-N
MW127.19 g/mol
LogP-0.32
Rot. Bonds

About 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine

1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine (PubChem CID 45087296) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine.

Molecular Properties

Compound Name1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine
PubChem CID45087296
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine
SMILESCN1CCCN=C(N)C1
InChIInChI=1S/C6H13N3/c1-9-4-2-3-8-6(7)5-9/h2-5H2,1H3,(H2,7,8)
InChIKeySENIPKKJJVFXHR-UHFFFAOYSA-N
XLogP-0.32
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine?
The IUPAC name of 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine (CID 45087296) is 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine.
What is the SMILES notation for 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine?
The canonical SMILES for 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine is CN1CCCN=C(N)C1.
What is the InChIKey of 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine?
The InChIKey is SENIPKKJJVFXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-9-4-2-3-8-6(7)5-9/h2-5H2,1H3,(H2,7,8).
What are the key properties of 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine?
1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine has a molecular weight of 127.19 g/mol, XLogP of -0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,5,6,7-tetrahydro-1,4-diazepin-3-amine is sourced from PubChem (CID 45087296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).