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

C5H11N3 — CID 18721714

IUPAC2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine
SMILESNC1=NCCNCC1
InChIInChI=1S/C5H11N3/c6-5-1-2-7-3-4-8-5/h7H,1-4H2,(H2,6,8)
InChIKeyIXHBPEZYQPMRPN-UHFFFAOYSA-N
MW113.16 g/mol
LogP-0.66
Rot. Bonds

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

2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine (PubChem CID 18721714) has the molecular formula C5H11N3 and a molecular weight of 113.16 g/mol. Its IUPAC name is 2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine.

Molecular Properties

Compound Name2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine
PubChem CID18721714
Molecular FormulaC5H11N3
Molecular Weight113.16 g/mol
Exact Mass113.10
IUPAC Name2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine
SMILESNC1=NCCNCC1
InChIInChI=1S/C5H11N3/c6-5-1-2-7-3-4-8-5/h7H,1-4H2,(H2,6,8)
InChIKeyIXHBPEZYQPMRPN-UHFFFAOYSA-N
XLogP-0.66
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine?
The IUPAC name of 2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine (CID 18721714) is 2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine.
What is the SMILES notation for 2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine?
The canonical SMILES for 2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine is NC1=NCCNCC1.
What is the InChIKey of 2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine?
The InChIKey is IXHBPEZYQPMRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3/c6-5-1-2-7-3-4-8-5/h7H,1-4H2,(H2,6,8).
What are the key properties of 2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine?
2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine has a molecular weight of 113.16 g/mol, XLogP of -0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahydro-1H-1,4-diazepin-5-amine is sourced from PubChem (CID 18721714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).