N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine

C11H22N2 — CID 174307818

IUPACN'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine
SMILESCC(C)NCNC1C=CC1C(C)C
InChIInChI=1S/C11H22N2/c1-8(2)10-5-6-11(10)13-7-12-9(3)4/h5-6,8-13H,7H2,1-4H3
InChIKeyONLBWODHSBRCAC-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.74
Rot. Bonds5

About N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine

N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine (PubChem CID 174307818) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine.

Molecular Properties

Compound NameN'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine
PubChem CID174307818
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC NameN'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine
SMILESCC(C)NCNC1C=CC1C(C)C
InChIInChI=1S/C11H22N2/c1-8(2)10-5-6-11(10)13-7-12-9(3)4/h5-6,8-13H,7H2,1-4H3
InChIKeyONLBWODHSBRCAC-UHFFFAOYSA-N
XLogP1.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine?
The IUPAC name of N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine (CID 174307818) is N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine.
What is the SMILES notation for N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine?
The canonical SMILES for N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine is CC(C)NCNC1C=CC1C(C)C.
What is the InChIKey of N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine?
The InChIKey is ONLBWODHSBRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-8(2)10-5-6-11(10)13-7-12-9(3)4/h5-6,8-13H,7H2,1-4H3.
What are the key properties of N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine?
N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine has a molecular weight of 182.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-N-(4-propan-2-ylcyclobut-2-en-1-yl)methanediamine is sourced from PubChem (CID 174307818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).