hexanediamide;1-methylcyclohexane-1,3-diamine

C13H28N4O2 — CID 118657914

IUPAChexanediamide;1-methylcyclohexane-1,3-diamine
SMILESCC1(N)CCCC(N)C1.NC(=O)CCCCC(N)=O
InChIInChI=1S/C7H16N2.C6H12N2O2/c1-7(9)4-2-3-6(8)5-7;7-5(9)3-1-2-4-6(8)10/h6H,2-5,8-9H2,1H3;1-4H2,(H2,7,9)(H2,8,10)
InChIKeyADOIZLBUMVCZKO-UHFFFAOYSA-N
MW272.39 g/mol
LogP0.12
Rot. Bonds5

About hexanediamide;1-methylcyclohexane-1,3-diamine

hexanediamide;1-methylcyclohexane-1,3-diamine (PubChem CID 118657914) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is hexanediamide;1-methylcyclohexane-1,3-diamine.

Molecular Properties

Compound Namehexanediamide;1-methylcyclohexane-1,3-diamine
PubChem CID118657914
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Namehexanediamide;1-methylcyclohexane-1,3-diamine
SMILESCC1(N)CCCC(N)C1.NC(=O)CCCCC(N)=O
InChIInChI=1S/C7H16N2.C6H12N2O2/c1-7(9)4-2-3-6(8)5-7;7-5(9)3-1-2-4-6(8)10/h6H,2-5,8-9H2,1H3;1-4H2,(H2,7,9)(H2,8,10)
InChIKeyADOIZLBUMVCZKO-UHFFFAOYSA-N
XLogP0.12
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 hexanediamide;1-methylcyclohexane-1,3-diamine?
The IUPAC name of hexanediamide;1-methylcyclohexane-1,3-diamine (CID 118657914) is hexanediamide;1-methylcyclohexane-1,3-diamine.
What is the SMILES notation for hexanediamide;1-methylcyclohexane-1,3-diamine?
The canonical SMILES for hexanediamide;1-methylcyclohexane-1,3-diamine is CC1(N)CCCC(N)C1.NC(=O)CCCCC(N)=O.
What is the InChIKey of hexanediamide;1-methylcyclohexane-1,3-diamine?
The InChIKey is ADOIZLBUMVCZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.C6H12N2O2/c1-7(9)4-2-3-6(8)5-7;7-5(9)3-1-2-4-6(8)10/h6H,2-5,8-9H2,1H3;1-4H2,(H2,7,9)(H2,8,10).
What are the key properties of hexanediamide;1-methylcyclohexane-1,3-diamine?
hexanediamide;1-methylcyclohexane-1,3-diamine has a molecular weight of 272.39 g/mol, XLogP of 0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexanediamide;1-methylcyclohexane-1,3-diamine is sourced from PubChem (CID 118657914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).