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

C6H13N3 — CID 45078765

IUPAC5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine
SMILESCC1CCNCC(N)=N1
InChIInChI=1S/C6H13N3/c1-5-2-3-8-4-6(7)9-5/h5,8H,2-4H2,1H3,(H2,7,9)
InChIKeyQYXFDMZPEAOFSY-UHFFFAOYSA-N
MW127.19 g/mol
LogP-0.27
Rot. Bonds

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

5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine (PubChem CID 45078765) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine.

Molecular Properties

Compound Name5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine
PubChem CID45078765
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine
SMILESCC1CCNCC(N)=N1
InChIInChI=1S/C6H13N3/c1-5-2-3-8-4-6(7)9-5/h5,8H,2-4H2,1H3,(H2,7,9)
InChIKeyQYXFDMZPEAOFSY-UHFFFAOYSA-N
XLogP-0.27
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine?
The IUPAC name of 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine (CID 45078765) is 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine.
What is the SMILES notation for 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine?
The canonical SMILES for 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine is CC1CCNCC(N)=N1.
What is the InChIKey of 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine?
The InChIKey is QYXFDMZPEAOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-5-2-3-8-4-6(7)9-5/h5,8H,2-4H2,1H3,(H2,7,9).
What are the key properties of 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine?
5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine has a molecular weight of 127.19 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine is sourced from PubChem (CID 45078765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).