2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine

C12H16ClNO — CID 117097115

IUPAC2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine
SMILESCC1(C)Cc2c(ccc(CCN)c2Cl)O1
InChIInChI=1S/C12H16ClNO/c1-12(2)7-9-10(15-12)4-3-8(5-6-14)11(9)13/h3-4H,5-7,14H2,1-2H3
InChIKeyCLIOYVPFWJVEAF-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.55
Rot. Bonds2

About 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine

2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine (PubChem CID 117097115) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine
PubChem CID117097115
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine
SMILESCC1(C)Cc2c(ccc(CCN)c2Cl)O1
InChIInChI=1S/C12H16ClNO/c1-12(2)7-9-10(15-12)4-3-8(5-6-14)11(9)13/h3-4H,5-7,14H2,1-2H3
InChIKeyCLIOYVPFWJVEAF-UHFFFAOYSA-N
XLogP2.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methanol
CID 58566665
2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117097034
2-(2,3,4-trichlorophenyl)ethanamine
CID 23356568
2-amino-1-(5-chloro-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanol
CID 117097089
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)pentan-1-amine
CID 65305870
methyl 5-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
CID 58566507
7-chloro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523490
6-chloro-2,2-dimethyl-3H-1-benzofuran
CID 13333889
3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117312423
2,2-dimethyl-3H-1-benzofuran-4-carboxamide
CID 86668248
2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran
CID 123856255
4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 117097205

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine?
The IUPAC name of 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine (CID 117097115) is 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine is CC1(C)Cc2c(ccc(CCN)c2Cl)O1.
What is the InChIKey of 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine?
The InChIKey is CLIOYVPFWJVEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-12(2)7-9-10(15-12)4-3-8(5-6-14)11(9)13/h3-4H,5-7,14H2,1-2H3.
What are the key properties of 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine?
2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine has a molecular weight of 225.72 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine is sourced from PubChem (CID 117097115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).