1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine

C27H26ClN3 — CID 59193672

IUPAC1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine
SMILESCN(c1ccccc1Cl)c1ccccc1N(C)c1ccccc1NCc1ccccc1
InChIInChI=1S/C27H26ClN3/c1-30(24-16-8-6-14-22(24)28)26-18-10-11-19-27(26)31(2)25-17-9-7-15-23(25)29-20-21-12-4-3-5-13-21/h3-19,29H,20H2,1-2H3
InChIKeyFFJAXAPVASABHY-UHFFFAOYSA-N
MW427.98 g/mol
LogP7.49
Rot. Bonds7

About 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine

1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine (PubChem CID 59193672) has the molecular formula C27H26ClN3 and a molecular weight of 427.98 g/mol. Its IUPAC name is 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine
PubChem CID59193672
Molecular FormulaC27H26ClN3
Molecular Weight427.98 g/mol
Exact Mass427.18
IUPAC Name1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine
SMILESCN(c1ccccc1Cl)c1ccccc1N(C)c1ccccc1NCc1ccccc1
InChIInChI=1S/C27H26ClN3/c1-30(24-16-8-6-14-22(24)28)26-18-10-11-19-27(26)31(2)25-17-9-7-15-23(25)29-20-21-12-4-3-5-13-21/h3-19,29H,20H2,1-2H3
InChIKeyFFJAXAPVASABHY-UHFFFAOYSA-N
XLogP7.49
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine (CID 59193672) is 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine is CN(c1ccccc1Cl)c1ccccc1N(C)c1ccccc1NCc1ccccc1.
What is the InChIKey of 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine?
The InChIKey is FFJAXAPVASABHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3/c1-30(24-16-8-6-14-22(24)28)26-18-10-11-19-27(26)31(2)25-17-9-7-15-23(25)29-20-21-12-4-3-5-13-21/h3-19,29H,20H2,1-2H3.
What are the key properties of 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine?
1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine has a molecular weight of 427.98 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-N-[2-(2-chloro-N-methylanilino)phenyl]-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 59193672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).