benzoic acid;N-benzyl-2,3-dimethylaniline

C22H23NO2 — CID 175448548

IUPACbenzoic acid;N-benzyl-2,3-dimethylaniline
SMILESCc1cccc(NCc2ccccc2)c1C.O=C(O)c1ccccc1
InChIInChI=1S/C15H17N.C7H6O2/c1-12-7-6-10-15(13(12)2)16-11-14-8-4-3-5-9-14;8-7(9)6-4-2-1-3-5-6/h3-10,16H,11H2,1-2H3;1-5H,(H,8,9)
InChIKeyHGHCYKKDZPOUJS-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.30
Rot. Bonds4

About benzoic acid;N-benzyl-2,3-dimethylaniline

benzoic acid;N-benzyl-2,3-dimethylaniline (PubChem CID 175448548) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzoic acid;N-benzyl-2,3-dimethylaniline.

Molecular Properties

Compound Namebenzoic acid;N-benzyl-2,3-dimethylaniline
PubChem CID175448548
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namebenzoic acid;N-benzyl-2,3-dimethylaniline
SMILESCc1cccc(NCc2ccccc2)c1C.O=C(O)c1ccccc1
InChIInChI=1S/C15H17N.C7H6O2/c1-12-7-6-10-15(13(12)2)16-11-14-8-4-3-5-9-14;8-7(9)6-4-2-1-3-5-6/h3-10,16H,11H2,1-2H3;1-5H,(H,8,9)
InChIKeyHGHCYKKDZPOUJS-UHFFFAOYSA-N
XLogP5.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2,3-dimethylaniline;terephthalic acid
CID 175448533
N-benzyl-2,3-dimethylaniline;propanoic acid
CID 175448532
N-benzyl-2,3-dimethylaniline;formic acid
CID 175448541
[4-[(2,3-dimethylanilino)methyl]phenyl]methanol
CID 112630874
N-benzyl-2-methylaniline;propanoic acid
CID 175171674
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
2-(benzylamino)-N-(2,3-dimethylphenyl)acetamide
CID 54813873
2-[3-(benzylamino)-2-methylphenyl]propanoic acid
CID 19764564
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
N-[(4-fluorophenyl)methyl]-2,3-dimethylaniline
CID 40632168
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
N-[3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylphenyl]benzamide
CID 110006557

Frequently Asked Questions

What is the IUPAC name of benzoic acid;N-benzyl-2,3-dimethylaniline?
The IUPAC name of benzoic acid;N-benzyl-2,3-dimethylaniline (CID 175448548) is benzoic acid;N-benzyl-2,3-dimethylaniline.
What is the SMILES notation for benzoic acid;N-benzyl-2,3-dimethylaniline?
The canonical SMILES for benzoic acid;N-benzyl-2,3-dimethylaniline is Cc1cccc(NCc2ccccc2)c1C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;N-benzyl-2,3-dimethylaniline?
The InChIKey is HGHCYKKDZPOUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C7H6O2/c1-12-7-6-10-15(13(12)2)16-11-14-8-4-3-5-9-14;8-7(9)6-4-2-1-3-5-6/h3-10,16H,11H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;N-benzyl-2,3-dimethylaniline?
benzoic acid;N-benzyl-2,3-dimethylaniline has a molecular weight of 333.43 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;N-benzyl-2,3-dimethylaniline is sourced from PubChem (CID 175448548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).