(4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone

C14H16N2O — CID 163921713

IUPAC(4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone
SMILESCC1C=C(C(=O)c2ccc(N)cc2)C=CC1N
InChIInChI=1S/C14H16N2O/c1-9-8-11(4-7-13(9)16)14(17)10-2-5-12(15)6-3-10/h2-9,13H,15-16H2,1H3
InChIKeyRAYJJGXHVVLDQG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.91
Rot. Bonds2

About (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone

(4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone (PubChem CID 163921713) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone
PubChem CID163921713
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name(4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone
SMILESCC1C=C(C(=O)c2ccc(N)cc2)C=CC1N
InChIInChI=1S/C14H16N2O/c1-9-8-11(4-7-13(9)16)14(17)10-2-5-12(15)6-3-10/h2-9,13H,15-16H2,1H3
InChIKeyRAYJJGXHVVLDQG-UHFFFAOYSA-N
XLogP1.91
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone?
The IUPAC name of (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone (CID 163921713) is (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone.
What is the SMILES notation for (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone?
The canonical SMILES for (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone is CC1C=C(C(=O)c2ccc(N)cc2)C=CC1N.
What is the InChIKey of (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone?
The InChIKey is RAYJJGXHVVLDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-9-8-11(4-7-13(9)16)14(17)10-2-5-12(15)6-3-10/h2-9,13H,15-16H2,1H3.
What are the key properties of (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone?
(4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone has a molecular weight of 228.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylcyclohexa-1,5-dien-1-yl)-(4-aminophenyl)methanone is sourced from PubChem (CID 163921713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).