N,N'-bis(aziridin-1-yl)butane-1,4-diamine

C8H18N4 — CID 19966835

IUPACN,N'-bis(aziridin-1-yl)butane-1,4-diamine
SMILESC(CCNN1CC1)CNN1CC1
InChIInChI=1S/C8H18N4/c1(3-9-11-5-6-11)2-4-10-12-7-8-12/h9-10H,1-8H2
InChIKeyMVVSDNOQXOTGCB-UHFFFAOYSA-N
MW170.26 g/mol
LogP-0.59
Rot. Bonds7

About N,N'-bis(aziridin-1-yl)butane-1,4-diamine

N,N'-bis(aziridin-1-yl)butane-1,4-diamine (PubChem CID 19966835) has the molecular formula C8H18N4 and a molecular weight of 170.26 g/mol. Its IUPAC name is N,N'-bis(aziridin-1-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(aziridin-1-yl)butane-1,4-diamine
PubChem CID19966835
Molecular FormulaC8H18N4
Molecular Weight170.26 g/mol
Exact Mass170.15
IUPAC NameN,N'-bis(aziridin-1-yl)butane-1,4-diamine
SMILESC(CCNN1CC1)CNN1CC1
InChIInChI=1S/C8H18N4/c1(3-9-11-5-6-11)2-4-10-12-7-8-12/h9-10H,1-8H2
InChIKeyMVVSDNOQXOTGCB-UHFFFAOYSA-N
XLogP-0.59
TPSA30.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(aziridin-1-yl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(aziridin-1-yl)butane-1,4-diamine (CID 19966835) is N,N'-bis(aziridin-1-yl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(aziridin-1-yl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(aziridin-1-yl)butane-1,4-diamine is C(CCNN1CC1)CNN1CC1.
What is the InChIKey of N,N'-bis(aziridin-1-yl)butane-1,4-diamine?
The InChIKey is MVVSDNOQXOTGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4/c1(3-9-11-5-6-11)2-4-10-12-7-8-12/h9-10H,1-8H2.
What are the key properties of N,N'-bis(aziridin-1-yl)butane-1,4-diamine?
N,N'-bis(aziridin-1-yl)butane-1,4-diamine has a molecular weight of 170.26 g/mol, XLogP of -0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(aziridin-1-yl)butane-1,4-diamine is sourced from PubChem (CID 19966835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).