1-N-chlorocyclobutane-1,3-diamine

C4H9ClN2 — CID 176668492

IUPAC1-N-chlorocyclobutane-1,3-diamine
SMILESNC1CC(NCl)C1
InChIInChI=1S/C4H9ClN2/c5-7-4-1-3(6)2-4/h3-4,7H,1-2,6H2
InChIKeyIFPQGNVSSUNSBG-UHFFFAOYSA-N
MW120.58 g/mol
LogP0.22
Rot. Bonds1

About 1-N-chlorocyclobutane-1,3-diamine

1-N-chlorocyclobutane-1,3-diamine (PubChem CID 176668492) has the molecular formula C4H9ClN2 and a molecular weight of 120.58 g/mol. Its IUPAC name is 1-N-chlorocyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-chlorocyclobutane-1,3-diamine
PubChem CID176668492
Molecular FormulaC4H9ClN2
Molecular Weight120.58 g/mol
Exact Mass120.05
IUPAC Name1-N-chlorocyclobutane-1,3-diamine
SMILESNC1CC(NCl)C1
InChIInChI=1S/C4H9ClN2/c5-7-4-1-3(6)2-4/h3-4,7H,1-2,6H2
InChIKeyIFPQGNVSSUNSBG-UHFFFAOYSA-N
XLogP0.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

Cyclobutylazanium chloride
CID 53422273
Cyclobutane-1,3-diamine dihydrochloride
CID 66510778
(1R,2S)-cyclobutane-1,2-diamine
CID 12699160
Cyclobutane-1,3-diamine
CID 22022636
Cyclobutane-1,2,3,4-tetramine
CID 433743
Cyclobutanamine, hydrochloride (1:1)
CID 12618374
Azanide;cyclobutylazanide;dichloroplatinum(2+)
CID 433019
(1R,2S)-cyclobutane-1,2-diamine dihydrochloride
CID 155904461
Cyclobutane-1,2-diamine
CID 423072
Cyclobutane-1,2-diamine hydrochloride
CID 17842581
(1R,2R)-cyclobutane-1,2-diamine
CID 10986152
N-Cyclobutylhypochlorous amide
CID 14143514

Frequently Asked Questions

What is the IUPAC name of 1-N-chlorocyclobutane-1,3-diamine?
The IUPAC name of 1-N-chlorocyclobutane-1,3-diamine (CID 176668492) is 1-N-chlorocyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-chlorocyclobutane-1,3-diamine?
The canonical SMILES for 1-N-chlorocyclobutane-1,3-diamine is NC1CC(NCl)C1.
What is the InChIKey of 1-N-chlorocyclobutane-1,3-diamine?
The InChIKey is IFPQGNVSSUNSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClN2/c5-7-4-1-3(6)2-4/h3-4,7H,1-2,6H2.
What are the key properties of 1-N-chlorocyclobutane-1,3-diamine?
1-N-chlorocyclobutane-1,3-diamine has a molecular weight of 120.58 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-chlorocyclobutane-1,3-diamine is sourced from PubChem (CID 176668492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).