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

C6H13N3 — CID 18721715

IUPAC4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine
SMILESCN1CCN=C(N)CC1
InChIInChI=1S/C6H13N3/c1-9-4-2-6(7)8-3-5-9/h2-5H2,1H3,(H2,7,8)
InChIKeyJHKLXDHMHQEJKT-UHFFFAOYSA-N
MW127.19 g/mol
LogP-0.32
Rot. Bonds

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

4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine (PubChem CID 18721715) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine.

Molecular Properties

Compound Name4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine
PubChem CID18721715
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine
SMILESCN1CCN=C(N)CC1
InChIInChI=1S/C6H13N3/c1-9-4-2-6(7)8-3-5-9/h2-5H2,1H3,(H2,7,8)
InChIKeyJHKLXDHMHQEJKT-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 4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine?
The IUPAC name of 4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine (CID 18721715) is 4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine.
What is the SMILES notation for 4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine?
The canonical SMILES for 4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine is CN1CCN=C(N)CC1.
What is the InChIKey of 4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine?
The InChIKey is JHKLXDHMHQEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-9-4-2-6(7)8-3-5-9/h2-5H2,1H3,(H2,7,8).
What are the key properties of 4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine?
4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-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 4-methyl-2,3,5,6-tetrahydro-1,4-diazepin-7-amine is sourced from PubChem (CID 18721715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).