4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine

C16H22N2 — CID 67571290

IUPAC4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine
SMILESCC1=CC(c2cc(C)cc(C)c2)=CC(C)C1(N)N
InChIInChI=1S/C16H22N2/c1-10-5-11(2)7-14(6-10)15-8-12(3)16(17,18)13(4)9-15/h5-9,12H,17-18H2,1-4H3
InChIKeyKQSDYCPSESGZGY-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.90
Rot. Bonds1

About 4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine

4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 67571290) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine
PubChem CID67571290
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine
SMILESCC1=CC(c2cc(C)cc(C)c2)=CC(C)C1(N)N
InChIInChI=1S/C16H22N2/c1-10-5-11(2)7-14(6-10)15-8-12(3)16(17,18)13(4)9-15/h5-9,12H,17-18H2,1-4H3
InChIKeyKQSDYCPSESGZGY-UHFFFAOYSA-N
XLogP2.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.90
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-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine (CID 67571290) is 4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine is CC1=CC(c2cc(C)cc(C)c2)=CC(C)C1(N)N.
What is the InChIKey of 4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is KQSDYCPSESGZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-10-5-11(2)7-14(6-10)15-8-12(3)16(17,18)13(4)9-15/h5-9,12H,17-18H2,1-4H3.
What are the key properties of 4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine?
4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 242.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-2,6-dimethylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 67571290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).