N,N-dimethyl-4-(9H-xanthen-1-yl)aniline

C21H19NO — CID 70613231

IUPACN,N-dimethyl-4-(9H-xanthen-1-yl)aniline
SMILESCN(C)c1ccc(-c2cccc3c2Cc2ccccc2O3)cc1
InChIInChI=1S/C21H19NO/c1-22(2)17-12-10-15(11-13-17)18-7-5-9-21-19(18)14-16-6-3-4-8-20(16)23-21/h3-13H,14H2,1-2H3
InChIKeyBOTGZSCIOOPLTE-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.12
Rot. Bonds2

About N,N-dimethyl-4-(9H-xanthen-1-yl)aniline

N,N-dimethyl-4-(9H-xanthen-1-yl)aniline (PubChem CID 70613231) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is N,N-dimethyl-4-(9H-xanthen-1-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(9H-xanthen-1-yl)aniline
PubChem CID70613231
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC NameN,N-dimethyl-4-(9H-xanthen-1-yl)aniline
SMILESCN(C)c1ccc(-c2cccc3c2Cc2ccccc2O3)cc1
InChIInChI=1S/C21H19NO/c1-22(2)17-12-10-15(11-13-17)18-7-5-9-21-19(18)14-16-6-3-4-8-20(16)23-21/h3-13H,14H2,1-2H3
InChIKeyBOTGZSCIOOPLTE-UHFFFAOYSA-N
XLogP5.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(9H-xanthen-1-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(9H-xanthen-1-yl)aniline (CID 70613231) is N,N-dimethyl-4-(9H-xanthen-1-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(9H-xanthen-1-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(9H-xanthen-1-yl)aniline is CN(C)c1ccc(-c2cccc3c2Cc2ccccc2O3)cc1.
What is the InChIKey of N,N-dimethyl-4-(9H-xanthen-1-yl)aniline?
The InChIKey is BOTGZSCIOOPLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-22(2)17-12-10-15(11-13-17)18-7-5-9-21-19(18)14-16-6-3-4-8-20(16)23-21/h3-13H,14H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(9H-xanthen-1-yl)aniline?
N,N-dimethyl-4-(9H-xanthen-1-yl)aniline has a molecular weight of 301.39 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(9H-xanthen-1-yl)aniline is sourced from PubChem (CID 70613231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).