1,4-diazepan-6-amine

C5H13N3 — CID 34178635

IUPAC1,4-diazepan-6-amine
SMILESNC1CNCCNC1
InChIInChI=1S/C5H13N3/c6-5-3-7-1-2-8-4-5/h5,7-8H,1-4,6H2
InChIKeyRVBVQBYYWQSUAB-UHFFFAOYSA-N
MW115.18 g/mol
LogP-1.49
Rot. Bonds

About 1,4-diazepan-6-amine

1,4-diazepan-6-amine (PubChem CID 34178635) has the molecular formula C5H13N3 and a molecular weight of 115.18 g/mol. Its IUPAC name is 1,4-diazepan-6-amine.

Molecular Properties

Compound Name1,4-diazepan-6-amine
PubChem CID34178635
Molecular FormulaC5H13N3
Molecular Weight115.18 g/mol
Exact Mass115.11
IUPAC Name1,4-diazepan-6-amine
SMILESNC1CNCCNC1
InChIInChI=1S/C5H13N3/c6-5-3-7-1-2-8-4-5/h5,7-8H,1-4,6H2
InChIKeyRVBVQBYYWQSUAB-UHFFFAOYSA-N
XLogP-1.49
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-6-amine?
The IUPAC name of 1,4-diazepan-6-amine (CID 34178635) is 1,4-diazepan-6-amine.
What is the SMILES notation for 1,4-diazepan-6-amine?
The canonical SMILES for 1,4-diazepan-6-amine is NC1CNCCNC1.
What is the InChIKey of 1,4-diazepan-6-amine?
The InChIKey is RVBVQBYYWQSUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3/c6-5-3-7-1-2-8-4-5/h5,7-8H,1-4,6H2.
What are the key properties of 1,4-diazepan-6-amine?
1,4-diazepan-6-amine has a molecular weight of 115.18 g/mol, XLogP of -1.49, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-6-amine is sourced from PubChem (CID 34178635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).