[(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine

C16H16ClNO — CID 129364416

IUPAC[(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine
SMILESC[C@@]1(CN)Cc2cc(Cl)cc(-c3ccccc3)c2O1
InChIInChI=1S/C16H16ClNO/c1-16(10-18)9-12-7-13(17)8-14(15(12)19-16)11-5-3-2-4-6-11/h2-8H,9-10,18H2,1H3/t16-/m0/s1
InChIKeyMLQVJRNELZDJLZ-INIZCTEOSA-N
MW273.76 g/mol
LogP3.66
Rot. Bonds2

About [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine

[(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine (PubChem CID 129364416) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine
PubChem CID129364416
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name[(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine
SMILESC[C@@]1(CN)Cc2cc(Cl)cc(-c3ccccc3)c2O1
InChIInChI=1S/C16H16ClNO/c1-16(10-18)9-12-7-13(17)8-14(15(12)19-16)11-5-3-2-4-6-11/h2-8H,9-10,18H2,1H3/t16-/m0/s1
InChIKeyMLQVJRNELZDJLZ-INIZCTEOSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-5-chloro-2-methyl-7-thiophen-3-yl-3H-1-benzofuran-2-yl]methanamine
CID 129364417
(5-chloro-2-methyl-7-thiophen-3-yl-3H-1-benzofuran-2-yl)methanamine
CID 15942449
5-chloro-2,2-dimethyl-7-phenyl-3H-1-benzofuran
CID 145039185
[(2R)-5-chloro-7-phenyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383335
[(2R)-5-chloro-7-(3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383339
[1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)cyclobutyl]methanamine
CID 117418812
(6,7-dichloro-2-methyl-3H-1-benzofuran-2-yl)methanol
CID 129284086
[(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
[(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129384142
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid
CID 58566512

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine?
The IUPAC name of [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine (CID 129364416) is [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine is C[C@@]1(CN)Cc2cc(Cl)cc(-c3ccccc3)c2O1.
What is the InChIKey of [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine?
The InChIKey is MLQVJRNELZDJLZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16ClNO/c1-16(10-18)9-12-7-13(17)8-14(15(12)19-16)11-5-3-2-4-6-11/h2-8H,9-10,18H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine?
[(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine has a molecular weight of 273.76 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-chloro-2-methyl-7-phenyl-3H-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 129364416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).