(2-amino-3,5-dimethylphenyl)-phenylmethanone

C30H30N2O2 — CID 70126178

IUPAC(2-amino-3,5-dimethylphenyl)-phenylmethanone
SMILESCc1cc(C)c(N)c(C(=O)c2ccccc2)c1.Cc1cc(C)c(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/2C15H15NO/c2*1-10-8-11(2)14(16)13(9-10)15(17)12-6-4-3-5-7-12/h2*3-9H,16H2,1-2H3
InChIKeyBFNZOTIQUHWJLM-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.23
Rot. Bonds4

About (2-amino-3,5-dimethylphenyl)-phenylmethanone

(2-amino-3,5-dimethylphenyl)-phenylmethanone (PubChem CID 70126178) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2-amino-3,5-dimethylphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2-amino-3,5-dimethylphenyl)-phenylmethanone
PubChem CID70126178
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name(2-amino-3,5-dimethylphenyl)-phenylmethanone
SMILESCc1cc(C)c(N)c(C(=O)c2ccccc2)c1.Cc1cc(C)c(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/2C15H15NO/c2*1-10-8-11(2)14(16)13(9-10)15(17)12-6-4-3-5-7-12/h2*3-9H,16H2,1-2H3
InChIKeyBFNZOTIQUHWJLM-UHFFFAOYSA-N
XLogP6.23
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
[2-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylphenyl]-phenylmethanone
CID 72700948
2-benzoyl-5-methylbenzamide
CID 69123799
(4-hydroxy-2,5-dimethylphenyl)-phenylmethanone
CID 19026877
(4-amino-6,8-dimethylcinnolin-3-yl)-phenylmethanone
CID 10912819
(2-amino-3-methylphenyl)-(4-methylphenyl)methanone
CID 22285788
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,5-dimethylphenyl)-phenylmethanone?
The IUPAC name of (2-amino-3,5-dimethylphenyl)-phenylmethanone (CID 70126178) is (2-amino-3,5-dimethylphenyl)-phenylmethanone.
What is the SMILES notation for (2-amino-3,5-dimethylphenyl)-phenylmethanone?
The canonical SMILES for (2-amino-3,5-dimethylphenyl)-phenylmethanone is Cc1cc(C)c(N)c(C(=O)c2ccccc2)c1.Cc1cc(C)c(N)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (2-amino-3,5-dimethylphenyl)-phenylmethanone?
The InChIKey is BFNZOTIQUHWJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15NO/c2*1-10-8-11(2)14(16)13(9-10)15(17)12-6-4-3-5-7-12/h2*3-9H,16H2,1-2H3.
What are the key properties of (2-amino-3,5-dimethylphenyl)-phenylmethanone?
(2-amino-3,5-dimethylphenyl)-phenylmethanone has a molecular weight of 450.58 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,5-dimethylphenyl)-phenylmethanone is sourced from PubChem (CID 70126178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).