[(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

C17H18ClNO — CID 129384142

IUPAC[(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCc1cccc(C)c1-c1cc(Cl)cc2c1O[C@H](CN)C2
InChIInChI=1S/C17H18ClNO/c1-10-4-3-5-11(2)16(10)15-8-13(18)6-12-7-14(9-19)20-17(12)15/h3-6,8,14H,7,9,19H2,1-2H3/t14-/m0/s1
InChIKeyNMAOXEOTUOTSAN-AWEZNQCLSA-N
MW287.79 g/mol
LogP3.89
Rot. Bonds2

About [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

[(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 129384142) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID129384142
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name[(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCc1cccc(C)c1-c1cc(Cl)cc2c1O[C@H](CN)C2
InChIInChI=1S/C17H18ClNO/c1-10-4-3-5-11(2)16(10)15-8-13(18)6-12-7-14(9-19)20-17(12)15/h3-6,8,14H,7,9,19H2,1-2H3/t14-/m0/s1
InChIKeyNMAOXEOTUOTSAN-AWEZNQCLSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-5-chloro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383347
[5-chloro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11960947
[(2R)-5-chloro-7-(3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383339
[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11448636
[(2R)-5-chloro-7-phenyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383335
[(2R)-7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129364398
[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11960767
[(2R)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383306
[(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 12002111
8-[(2R)-2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-2-methyl-1H-quinolin-4-one
CID 95198498
[(2R)-7-(2,6-difluorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 141153986
(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 158978054

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 129384142) is [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is Cc1cccc(C)c1-c1cc(Cl)cc2c1O[C@H](CN)C2.
What is the InChIKey of [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is NMAOXEOTUOTSAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-10-4-3-5-11(2)16(10)15-8-13(18)6-12-7-14(9-19)20-17(12)15/h3-6,8,14H,7,9,19H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 287.79 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 129384142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).