2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine

C13H16N2 — CID 89086842

IUPAC2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine
SMILESCc1ccc(N)c(NC2=CC=CCC2)c1
InChIInChI=1S/C13H16N2/c1-10-7-8-12(14)13(9-10)15-11-5-3-2-4-6-11/h2-3,5,7-9,15H,4,6,14H2,1H3
InChIKeyMLFQJDJRFMLFRN-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.22
Rot. Bonds2

About 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine

2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine (PubChem CID 89086842) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine
PubChem CID89086842
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine
SMILESCc1ccc(N)c(NC2=CC=CCC2)c1
InChIInChI=1S/C13H16N2/c1-10-7-8-12(14)13(9-10)15-11-5-3-2-4-6-11/h2-3,5,7-9,15H,4,6,14H2,1H3
InChIKeyMLFQJDJRFMLFRN-UHFFFAOYSA-N
XLogP3.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine (CID 89086842) is 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine is Cc1ccc(N)c(NC2=CC=CCC2)c1.
What is the InChIKey of 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine?
The InChIKey is MLFQJDJRFMLFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-7-8-12(14)13(9-10)15-11-5-3-2-4-6-11/h2-3,5,7-9,15H,4,6,14H2,1H3.
What are the key properties of 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine?
2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine has a molecular weight of 200.28 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexa-1,3-dien-1-yl-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 89086842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).