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

C23H23NO4 — CID 175448533

IUPACN-benzyl-2,3-dimethylaniline;terephthalic acid
SMILESCc1cccc(NCc2ccccc2)c1C.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N.C8H6O4/c1-12-7-6-10-15(13(12)2)16-11-14-8-4-3-5-9-14;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-10,16H,11H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyWNSBPIQEGZVKQE-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.00
Rot. Bonds5

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

N-benzyl-2,3-dimethylaniline;terephthalic acid (PubChem CID 175448533) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-benzyl-2,3-dimethylaniline;terephthalic acid.

Molecular Properties

Compound NameN-benzyl-2,3-dimethylaniline;terephthalic acid
PubChem CID175448533
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC NameN-benzyl-2,3-dimethylaniline;terephthalic acid
SMILESCc1cccc(NCc2ccccc2)c1C.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N.C8H6O4/c1-12-7-6-10-15(13(12)2)16-11-14-8-4-3-5-9-14;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-10,16H,11H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyWNSBPIQEGZVKQE-UHFFFAOYSA-N
XLogP5.00
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

benzoic acid;N-benzyl-2,3-dimethylaniline
CID 175448548
N-benzyl-2,3-dimethylaniline;propanoic acid
CID 175448532
N-benzyl-2,3-dimethylaniline;formic acid
CID 175448541
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
[4-[(2,3-dimethylanilino)methyl]phenyl]methanol
CID 112630874
N-benzyl-2-methylaniline;propanoic acid
CID 175171674
4-[(2-iodoanilino)methyl]benzoic acid
CID 62217620
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
2-[3-(benzylamino)-2-methylphenyl]propanoic acid
CID 19764564
2-(benzylamino)-N-(2,3-dimethylphenyl)acetamide
CID 54813873
N-[(4-fluorophenyl)methyl]-2,3-dimethylaniline
CID 40632168
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,3-dimethylaniline;terephthalic acid?
The IUPAC name of N-benzyl-2,3-dimethylaniline;terephthalic acid (CID 175448533) is N-benzyl-2,3-dimethylaniline;terephthalic acid.
What is the SMILES notation for N-benzyl-2,3-dimethylaniline;terephthalic acid?
The canonical SMILES for N-benzyl-2,3-dimethylaniline;terephthalic acid is Cc1cccc(NCc2ccccc2)c1C.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of N-benzyl-2,3-dimethylaniline;terephthalic acid?
The InChIKey is WNSBPIQEGZVKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C8H6O4/c1-12-7-6-10-15(13(12)2)16-11-14-8-4-3-5-9-14;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-10,16H,11H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of N-benzyl-2,3-dimethylaniline;terephthalic acid?
N-benzyl-2,3-dimethylaniline;terephthalic acid has a molecular weight of 377.44 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,3-dimethylaniline;terephthalic acid is sourced from PubChem (CID 175448533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).