3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline

C16H16ClNO2 — CID 13246036

IUPAC3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline
SMILESCC1(C)Cc2cccc(Oc3ccc(N)cc3Cl)c2O1
InChIInChI=1S/C16H16ClNO2/c1-16(2)9-10-4-3-5-14(15(10)20-16)19-13-7-6-11(18)8-12(13)17/h3-8H,9,18H2,1-2H3
InChIKeyKXOLGDVYYIQCIO-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.43
Rot. Bonds2

About 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline

3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline (PubChem CID 13246036) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline
PubChem CID13246036
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline
SMILESCC1(C)Cc2cccc(Oc3ccc(N)cc3Cl)c2O1
InChIInChI=1S/C16H16ClNO2/c1-16(2)9-10-4-3-5-14(15(10)20-16)19-13-7-6-11(18)8-12(13)17/h3-8H,9,18H2,1-2H3
InChIKeyKXOLGDVYYIQCIO-UHFFFAOYSA-N
XLogP4.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
CID 63087179
4-chloro-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
CID 43350132
[5-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanol
CID 114846015
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4,6-difluoroaniline
CID 115507250
[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
CID 82785360
3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline
CID 61262577
7-(4-amino-2-chlorophenoxy)-1,3-dihydroindol-2-one
CID 68660767
[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-6-fluorophenyl]methanamine
CID 79516769
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbenzaldehyde
CID 63534294
[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine
CID 80623639
5-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridine
CID 66234792
5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridin-3-amine
CID 61227523

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline?
The IUPAC name of 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline (CID 13246036) is 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline.
What is the SMILES notation for 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline?
The canonical SMILES for 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline is CC1(C)Cc2cccc(Oc3ccc(N)cc3Cl)c2O1.
What is the InChIKey of 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline?
The InChIKey is KXOLGDVYYIQCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-16(2)9-10-4-3-5-14(15(10)20-16)19-13-7-6-11(18)8-12(13)17/h3-8H,9,18H2,1-2H3.
What are the key properties of 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline?
3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline has a molecular weight of 289.76 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline is sourced from PubChem (CID 13246036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).