ethane;N'-methylbutane-1,4-diamine

C7H20N2 — CID 142040711

IUPACethane;N'-methylbutane-1,4-diamine
SMILESCC.CNCCCCN
InChIInChI=1S/C5H14N2.C2H6/c1-7-5-3-2-4-6;1-2/h7H,2-6H2,1H3;1-2H3
InChIKeyKGUJQUPQNYENQW-UHFFFAOYSA-N
MW132.25 g/mol
LogP0.97
Rot. Bonds4

About ethane;N'-methylbutane-1,4-diamine

ethane;N'-methylbutane-1,4-diamine (PubChem CID 142040711) has the molecular formula C7H20N2 and a molecular weight of 132.25 g/mol. Its IUPAC name is ethane;N'-methylbutane-1,4-diamine.

Molecular Properties

Compound Nameethane;N'-methylbutane-1,4-diamine
PubChem CID142040711
Molecular FormulaC7H20N2
Molecular Weight132.25 g/mol
Exact Mass132.16
IUPAC Nameethane;N'-methylbutane-1,4-diamine
SMILESCC.CNCCCCN
InChIInChI=1S/C5H14N2.C2H6/c1-7-5-3-2-4-6;1-2/h7H,2-6H2,1H3;1-2H3
InChIKeyKGUJQUPQNYENQW-UHFFFAOYSA-N
XLogP0.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 ethane;N'-methylbutane-1,4-diamine?
The IUPAC name of ethane;N'-methylbutane-1,4-diamine (CID 142040711) is ethane;N'-methylbutane-1,4-diamine.
What is the SMILES notation for ethane;N'-methylbutane-1,4-diamine?
The canonical SMILES for ethane;N'-methylbutane-1,4-diamine is CC.CNCCCCN.
What is the InChIKey of ethane;N'-methylbutane-1,4-diamine?
The InChIKey is KGUJQUPQNYENQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2.C2H6/c1-7-5-3-2-4-6;1-2/h7H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;N'-methylbutane-1,4-diamine?
ethane;N'-methylbutane-1,4-diamine has a molecular weight of 132.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-methylbutane-1,4-diamine is sourced from PubChem (CID 142040711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).