4-methylcyclohexa-2,4-diene-1,1-diamine

C7H12N2 — CID 66854563

IUPAC4-methylcyclohexa-2,4-diene-1,1-diamine
SMILESCC1=CCC(N)(N)C=C1
InChIInChI=1S/C7H12N2/c1-6-2-4-7(8,9)5-3-6/h2-4H,5,8-9H2,1H3
InChIKeyLTSCBXDGJFSJMR-UHFFFAOYSA-N
MW124.19 g/mol
LogP0.51
Rot. Bonds

About 4-methylcyclohexa-2,4-diene-1,1-diamine

4-methylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 66854563) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 4-methylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-methylcyclohexa-2,4-diene-1,1-diamine
PubChem CID66854563
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name4-methylcyclohexa-2,4-diene-1,1-diamine
SMILESCC1=CCC(N)(N)C=C1
InChIInChI=1S/C7H12N2/c1-6-2-4-7(8,9)5-3-6/h2-4H,5,8-9H2,1H3
InChIKeyLTSCBXDGJFSJMR-UHFFFAOYSA-N
XLogP0.51
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-methylcyclohexa-2,4-diene-1,1-diamine (CID 66854563) is 4-methylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-methylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-methylcyclohexa-2,4-diene-1,1-diamine is CC1=CCC(N)(N)C=C1.
What is the InChIKey of 4-methylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is LTSCBXDGJFSJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-6-2-4-7(8,9)5-3-6/h2-4H,5,8-9H2,1H3.
What are the key properties of 4-methylcyclohexa-2,4-diene-1,1-diamine?
4-methylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 124.19 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 66854563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).