4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine

C13H16N2 — CID 142183863

IUPAC4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine
SMILESCN(C)c1ccc(N)c2c1C=CC=CC2
InChIInChI=1S/C13H16N2/c1-15(2)13-9-8-12(14)10-6-4-3-5-7-11(10)13/h3-5,7-9H,6,14H2,1-2H3
InChIKeyCUVHMBSKUFLAGE-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.46
Rot. Bonds1

About 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine

4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine (PubChem CID 142183863) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine
PubChem CID142183863
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine
SMILESCN(C)c1ccc(N)c2c1C=CC=CC2
InChIInChI=1S/C13H16N2/c1-15(2)13-9-8-12(14)10-6-4-3-5-7-11(10)13/h3-5,7-9H,6,14H2,1-2H3
InChIKeyCUVHMBSKUFLAGE-UHFFFAOYSA-N
XLogP2.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine (CID 142183863) is 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine is CN(C)c1ccc(N)c2c1C=CC=CC2.
What is the InChIKey of 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine?
The InChIKey is CUVHMBSKUFLAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-15(2)13-9-8-12(14)10-6-4-3-5-7-11(10)13/h3-5,7-9H,6,14H2,1-2H3.
What are the key properties of 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine?
4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine has a molecular weight of 200.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-9H-benzo[7]annulene-1,4-diamine is sourced from PubChem (CID 142183863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).