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

C18H21NO2 — CID 61262577

IUPAC3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline
SMILESCC(Oc1cccc2c1OC(C)(C)C2)c1cccc(N)c1
InChIInChI=1S/C18H21NO2/c1-12(13-6-4-8-15(19)10-13)20-16-9-5-7-14-11-18(2,3)21-17(14)16/h4-10,12H,11,19H2,1-3H3
InChIKeyKRKKCGLYWAKSSW-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.12
Rot. Bonds3

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

3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline (PubChem CID 61262577) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline.

Molecular Properties

Compound Name3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline
PubChem CID61262577
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline
SMILESCC(Oc1cccc2c1OC(C)(C)C2)c1cccc(N)c1
InChIInChI=1S/C18H21NO2/c1-12(13-6-4-8-15(19)10-13)20-16-9-5-7-14-11-18(2,3)21-17(14)16/h4-10,12H,11,19H2,1-3H3
InChIKeyKRKKCGLYWAKSSW-UHFFFAOYSA-N
XLogP4.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.12
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

methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pentan-1-amine
CID 83044315
3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline
CID 13246036
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]ethanol
CID 43506397
(1R)-1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]ethanamine
CID 29273095
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3,3,3-trifluoropropan-1-amine
CID 43752873
3-[1-(2-bromophenoxy)ethyl]aniline
CID 61262951
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butanamide
CID 62901438
3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
CID 60790561
4-chloro-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
CID 43350132
7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745
2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile
CID 64725603

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline?
The IUPAC name of 3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline (CID 61262577) is 3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline.
What is the SMILES notation for 3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline?
The canonical SMILES for 3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline is CC(Oc1cccc2c1OC(C)(C)C2)c1cccc(N)c1.
What is the InChIKey of 3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline?
The InChIKey is KRKKCGLYWAKSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12(13-6-4-8-15(19)10-13)20-16-9-5-7-14-11-18(2,3)21-17(14)16/h4-10,12H,11,19H2,1-3H3.
What are the key properties of 3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline?
3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline has a molecular weight of 283.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline is sourced from PubChem (CID 61262577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).