3,4-diimino-2-octylcyclobuten-1-amine

C12H21N3 — CID 59755509

IUPAC3,4-diimino-2-octylcyclobuten-1-amine
SMILES[H]/N=c1/c(N)c(CCCCCCCC)/c1=N/[H]
InChIInChI=1S/C12H21N3/c1-2-3-4-5-6-7-8-9-10(13)12(15)11(9)14/h13,15H,2-8,14H2,1H3/b13-10-,15-12+
InChIKeyRXZZBMUVOYJORZ-XACOTLNKSA-N
MW207.32 g/mol
LogP2.01
Rot. Bonds7

About 3,4-diimino-2-octylcyclobuten-1-amine

3,4-diimino-2-octylcyclobuten-1-amine (PubChem CID 59755509) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3,4-diimino-2-octylcyclobuten-1-amine.

Molecular Properties

Compound Name3,4-diimino-2-octylcyclobuten-1-amine
PubChem CID59755509
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3,4-diimino-2-octylcyclobuten-1-amine
SMILES[H]/N=c1/c(N)c(CCCCCCCC)/c1=N/[H]
InChIInChI=1S/C12H21N3/c1-2-3-4-5-6-7-8-9-10(13)12(15)11(9)14/h13,15H,2-8,14H2,1H3/b13-10-,15-12+
InChIKeyRXZZBMUVOYJORZ-XACOTLNKSA-N
XLogP2.01
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diimino-2-octylcyclobuten-1-amine?
The IUPAC name of 3,4-diimino-2-octylcyclobuten-1-amine (CID 59755509) is 3,4-diimino-2-octylcyclobuten-1-amine.
What is the SMILES notation for 3,4-diimino-2-octylcyclobuten-1-amine?
The canonical SMILES for 3,4-diimino-2-octylcyclobuten-1-amine is [H]/N=c1/c(N)c(CCCCCCCC)/c1=N/[H].
What is the InChIKey of 3,4-diimino-2-octylcyclobuten-1-amine?
The InChIKey is RXZZBMUVOYJORZ-XACOTLNKSA-N. The full InChI is InChI=1S/C12H21N3/c1-2-3-4-5-6-7-8-9-10(13)12(15)11(9)14/h13,15H,2-8,14H2,1H3/b13-10-,15-12+.
What are the key properties of 3,4-diimino-2-octylcyclobuten-1-amine?
3,4-diimino-2-octylcyclobuten-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diimino-2-octylcyclobuten-1-amine is sourced from PubChem (CID 59755509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).